CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Chair	¹A_1g
1	2	no	twist boat	¹A

Conformer 1 (Chair)

Jump to S1C2

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-234.232303
Energy at 298.15K	-234.247237
Nuclear repulsion energy	255.936226

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3199	2913	0.00
2	A_1g	3148	2867	0.00
3	A_1g	1621	1476	0.00
4	A_1g	1279	1165	0.00
5	A_1g	853	777	0.00
6	A_1g	405	369	0.00
7	A_1u	1494	1361	0.00
8	A_1u	1218	1109	0.00
9	A_1u	1173	1068	0.00
10	A_2g	1447	1317	0.00
11	A_2g	1140	1038	0.00
12	A_2u	3207	2920	222.87
13	A_2u	3148	2867	81.11
14	A_2u	1598	1455	11.10
15	A_2u	1122	1022	2.22
16	A_2u	558	509	0.49
17	E_g	3195	2909	0.00
17	E_g	3195	2909	0.00
18	E_g	3146	2865	0.00
18	E_g	3146	2865	0.00
19	E_g	1588	1446	0.00
19	E_g	1588	1446	0.00
20	E_g	1503	1368	0.00
20	E_g	1503	1368	0.00
21	E_g	1387	1263	0.00
21	E_g	1387	1263	0.00
22	E_g	1101	1002	0.00
22	E_g	1101	1002	0.00
23	E_g	850	774	0.00
23	E_g	850	774	0.00
24	E_g	459	418	0.00
24	E_g	459	418	0.00
25	E_u	3192	2907	171.01
25	E_u	3192	2907	171.01
26	E_u	3143	2862	31.71
26	E_u	3143	2862	31.71
27	E_u	1599	1456	3.54
27	E_u	1599	1456	3.54
28	E_u	1493	1359	0.45
28	E_u	1493	1359	0.45
29	E_u	1377	1254	2.30
29	E_u	1377	1254	2.30
30	E_u	981	893	1.13
30	E_u	981	893	1.13
31	E_u	922	839	1.15
31	E_u	922	839	1.15
32	E_u	249	227	0.00
32	E_u	249	227	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39488.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 35958.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/aug-cc-pVDZ

A	B	C
0.14387	0.14387	0.08204

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.462	0.228
C2	-1.266	0.731	0.228
C3	1.266	0.731	0.228
C4	0.000	1.462	-0.228
C5	-1.266	-0.731	-0.228
C6	1.266	-0.731	-0.228
H7	0.000	-1.534	1.320
H8	-1.328	0.767	1.320
H9	1.328	0.767	1.320
H10	0.000	1.534	-1.320
H11	-1.328	-0.767	-1.320
H12	1.328	-0.767	-1.320
H13	0.000	-2.485	-0.152
H14	-2.152	1.243	-0.152
H15	2.152	1.243	-0.152
H16	0.000	2.485	0.152
H17	-2.152	-1.243	0.152
H18	2.152	-1.243	0.152

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5324	2.5324	2.9596	1.5316	1.5316	1.0944	2.8151	2.8151	3.3722	2.1552	2.1552	1.0918	3.4776	3.4776	3.9482	2.1649	2.1649
C2	2.5324		2.5324	1.5316	1.5316	2.9596	2.8151	1.0944	2.8151	2.1552	2.1552	3.3722	3.4776	1.0918	3.4776	2.1649	2.1649	3.9482
C3	2.5324	2.5324		1.5316	2.9596	1.5316	2.8151	2.8151	1.0944	2.1552	3.3722	2.1552	3.4776	3.4776	1.0918	2.1649	3.9482	2.1649
C4	2.9596	1.5316	1.5316		2.5324	2.5324	3.3722	2.1552	2.1552	1.0944	2.8151	2.8151	3.9482	2.1649	2.1649	1.0918	3.4776	3.4776
C5	1.5316	1.5316	2.9596	2.5324		2.5324	2.1552	2.1552	3.3722	2.8151	1.0944	2.8151	2.1649	2.1649	3.9482	3.4776	1.0918	3.4776
C6	1.5316	2.9596	1.5316	2.5324	2.5324		2.1552	3.3722	2.1552	2.8151	2.8151	1.0944	2.1649	3.9482	2.1649	3.4776	3.4776	1.0918
H7	1.0944	2.8151	2.8151	3.3722	2.1552	2.1552		2.6564	2.6564	4.0473	3.0535	3.0535	1.7533	3.8092	3.8092	4.1853	2.4661	2.4661
H8	2.8151	1.0944	2.8151	2.1552	2.1552	3.3722	2.6564		2.6564	3.0535	3.0535	4.0473	3.8092	1.7533	3.8092	2.4661	2.4661	4.1853
H9	2.8151	2.8151	1.0944	2.1552	3.3722	2.1552	2.6564	2.6564		3.0535	4.0473	3.0535	3.8092	3.8092	1.7533	2.4661	4.1853	2.4661
H10	3.3722	2.1552	2.1552	1.0944	2.8151	2.8151	4.0473	3.0535	3.0535		2.6564	2.6564	4.1853	2.4661	2.4661	1.7533	3.8092	3.8092
H11	2.1552	2.1552	3.3722	2.8151	1.0944	2.8151	3.0535	3.0535	4.0473	2.6564		2.6564	2.4661	2.4661	4.1853	3.8092	1.7533	3.8092
H12	2.1552	3.3722	2.1552	2.8151	2.8151	1.0944	3.0535	4.0473	3.0535	2.6564	2.6564		2.4661	4.1853	2.4661	3.8092	3.8092	1.7533
H13	1.0918	3.4776	3.4776	3.9482	2.1649	2.1649	1.7533	3.8092	3.8092	4.1853	2.4661	2.4661		4.3049	4.3049	4.9802	2.5040	2.5040
H14	3.4776	1.0918	3.4776	2.1649	2.1649	3.9482	3.8092	1.7533	3.8092	2.4661	2.4661	4.1853	4.3049		4.3049	2.5040	2.5040	4.9802
H15	3.4776	3.4776	1.0918	2.1649	3.9482	2.1649	3.8092	3.8092	1.7533	2.4661	4.1853	2.4661	4.3049	4.3049		2.5040	4.9802	2.5040
H16	3.9482	2.1649	2.1649	1.0918	3.4776	3.4776	4.1853	2.4661	2.4661	1.7533	3.8092	3.8092	4.9802	2.5040	2.5040		4.3049	4.3049
H17	2.1649	2.1649	3.9482	3.4776	1.0918	3.4776	2.4661	2.4661	4.1853	3.8092	1.7533	3.8092	2.5040	2.5040	4.9802	4.3049		4.3049
H18	2.1649	3.9482	2.1649	3.4776	3.4776	1.0918	2.4661	4.1853	2.4661	3.8092	3.8092	1.7533	2.5040	4.9802	2.5040	4.3049	4.3049

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.523	C1	C5	H11	109.177
C1	C5	H17	110.093	C1	C6	C3	111.523
C1	C6	H12	109.177	C1	C6	H18	110.093
C2	C4	C3	111.524	C2	C4	H10	109.177
C2	C4	H16	110.093	C2	C5	H11	109.177
C2	C5	H17	110.093	C3	C4	H10	109.177
C3	C4	H16	110.093	C3	C6	H12	109.177
C3	C6	H18	110.093	C4	C2	C5	111.523
C4	C2	H8	109.177	C4	C2	H14	110.093
C4	C3	C6	111.523	C4	C3	H9	109.177
C4	C3	H15	110.093	C5	C1	C6	111.524
C5	C1	H7	109.177	C5	C1	H13	110.093
C5	C2	H8	109.177	C5	C2	H14	110.093
C6	C1	H7	109.177	C6	C1	H13	110.093
C6	C3	H9	109.177	C6	C3	H15	110.093
H7	C1	H13	106.645	H8	C2	H14	106.645
H9	C3	H15	106.645	H10	C4	H16	106.645
H11	C5	H17	106.645	H12	C6	H18	106.645

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.280
2	C	0.280
3	C	0.280
4	C	0.280
5	C	0.280
6	C	0.280
7	H	-0.137
8	H	-0.137
9	H	-0.137
10	H	-0.137
11	H	-0.137
12	H	-0.137
13	H	-0.142
14	H	-0.142
15	H	-0.142
16	H	-0.142
17	H	-0.142
18	H	-0.142

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.921	0.000	0.000
y	0.000	-40.921	0.000
z	0.000	0.000	-40.046

Traceless
	x	y	z
x	-0.437	0.000	0.000
y	0.000	-0.437	0.000
z	0.000	0.000	0.875

Polar
3z²-r²	1.750
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	165.981
(<r²>)^1/2	12.883

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-234.221414
Energy at 298.15K	-234.236084
Nuclear repulsion energy	256.065218

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	2934	187.16
2	A	3209	2922	0.00
3	A	3185	2900	20.55
4	A	3173	2889	0.00
5	A	3163	2880	63.71
6	A	3156	2874	0.00
7	A	1631	1485	0.00
8	A	1609	1465	8.05
9	A	1591	1449	0.00
10	A	1505	1370	0.00
11	A	1478	1346	0.09
12	A	1439	1310	0.38
13	A	1388	1264	0.00
14	A	1363	1241	0.00
15	A	1351	1231	0.31
16	A	1125	1024	0.25
17	A	1098	1000	0.00
18	A	1008	918	0.00
19	A	967	881	0.00
20	A	855	779	0.00
21	A	833	758	1.74
22	A	497	453	0.00
23	A	455	414	0.18
24	A	292	266	0.00
25	A	125	114	0.04
26	B	3212	2925	114.29
27	B	3202	2916	100.15
28	B	3190	2905	64.82
29	B	3171	2888	86.34
30	B	3152	2871	16.20
31	B	3149	2868	24.15
32	B	1611	1467	3.31
33	B	1605	1462	2.64
34	B	1590	1448	0.19
35	B	1489	1356	0.34
36	B	1488	1355	1.29
37	B	1487	1354	0.88
38	B	1399	1274	1.77
39	B	1268	1155	2.07
40	B	1238	1128	0.05
41	B	1188	1082	0.01
42	B	1184	1078	0.04
43	B	1094	996	0.93
44	B	927	844	1.23
45	B	920	838	0.71
46	B	818	745	0.72
47	B	595	542	0.24
48	B	253	230	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39473.3 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 35944.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/aug-cc-pVDZ

A	B	C
0.14663	0.13918	0.08459

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.392	0.018	0.380
C2	0.744	1.329	-0.000
C3	0.744	-1.177	-0.380
C4	1.392	-0.018	0.380
C5	-0.744	-1.329	-0.000
C6	-0.744	1.177	-0.380
H7	-1.280	0.194	1.453
H8	0.842	2.024	0.836
H9	1.276	-2.109	-0.186
H10	1.280	-0.194	1.453
H11	-0.842	-2.024	0.836
H12	-1.276	2.109	-0.186
H13	-2.465	-0.015	0.187
H14	1.285	1.775	-0.837
H15	0.835	-0.989	-1.453
H16	2.465	0.015	0.187
H17	-1.285	-1.775	-0.837
H18	-0.835	0.989	-1.453

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5342	2.5626	2.7838	1.5427	1.5296	1.0927	3.0365	3.4588	2.8865	2.1637	2.1688	1.0909	3.4251	3.0554	3.8614	2.1704	2.1477
C2	2.5342		2.5342	1.5427	3.0457	1.5427	2.7374	1.0917	3.4836	2.1722	3.8021	2.1731	3.4837	1.0917	2.7373	2.1731	3.8015	2.1722
C3	2.5626	2.5342		1.5296	1.5427	2.7841	3.0550	3.4254	1.0909	2.1477	2.1705	3.8616	3.4589	3.0359	1.0927	2.1688	2.1637	2.8872
C4	2.7838	1.5427	1.5296		2.5342	2.5626	2.8865	2.1637	2.1688	1.0927	3.0365	3.4588	3.8614	2.1704	2.1477	1.0909	3.4251	3.0554
C5	1.5427	3.0457	1.5427	2.5342		2.5342	2.1722	3.8021	2.1731	2.7374	1.0917	3.4836	2.1731	3.8015	2.1722	3.4837	1.0917	2.7373
C6	1.5296	1.5427	2.7841	2.5626	2.5342		2.1477	2.1705	3.8616	3.0550	3.4254	1.0909	2.1688	2.1637	2.8872	3.4589	3.0359	1.0927
H7	1.0927	2.7374	3.0550	2.8865	2.1722	2.1477		2.8691	3.8106	2.5884	2.3438	2.5203	1.7471	3.7840	3.7837	3.9567	3.0202	3.0452
H8	3.0365	1.0917	3.4254	2.1637	3.8021	2.1705	2.8691		4.2794	2.3438	4.3847	2.3531	3.9390	1.7476	3.7840	2.6627	4.6644	3.0201
H9	3.4588	3.4836	1.0909	2.1688	2.1731	3.8616	3.8106	4.2794		2.5203	2.3531	4.9297	4.3029	3.9385	1.7471	2.4624	2.6631	3.9576
H10	2.8865	2.1722	2.1477	1.0927	2.7374	3.0550	2.5884	2.3438	2.5203		2.8691	3.8106	3.9567	3.0202	3.0452	1.7471	3.7840	3.7837
H11	2.1637	3.8021	2.1705	3.0365	1.0917	3.4254	2.3438	4.3847	2.3531	2.8691		4.2794	2.6627	4.6644	3.0201	3.9390	1.7476	3.7840
H12	2.1688	2.1731	3.8616	3.4588	3.4836	1.0909	2.5203	2.3531	4.9297	3.8106	4.2794		2.4624	2.6631	3.9576	4.3029	3.9385	1.7471
H13	1.0909	3.4837	3.4589	3.8614	2.1731	2.1688	1.7471	3.9390	4.3029	3.9567	2.6627	2.4624		4.2792	3.8113	4.9296	2.3532	2.5202
H14	3.4251	1.0917	3.0359	2.1704	3.8015	2.1637	3.7840	1.7476	3.9385	3.0202	4.6644	2.6631	4.2792		2.8682	2.3532	4.3831	2.3435
H15	3.0554	2.7373	1.0927	2.1477	2.1722	2.8872	3.7837	3.7840	1.7471	3.0452	3.0201	3.9576	3.8113	2.8682		2.5202	2.3435	2.5898
H16	3.8614	2.1731	2.1688	1.0909	3.4837	3.4589	3.9567	2.6627	2.4624	1.7471	3.9390	4.3029	4.9296	2.3532	2.5202		4.2792	3.8113
H17	2.1704	3.8015	2.1637	3.4251	1.0917	3.0359	3.0202	4.6644	2.6631	3.7840	1.7476	3.9385	2.3532	4.3831	2.3435	4.2792		2.8682
H18	2.1477	2.1722	2.8872	3.0554	2.7373	1.0927	3.0452	3.0201	3.9576	3.7837	3.7840	1.7471	2.5202	2.3435	2.5898	3.8113	2.8682

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	56.155	C1	C5	H11	109.241
C1	C5	H17	109.764	C1	C6	C3	65.559
C1	C6	H12	110.598	C1	C6	H18	108.827
C2	C4	C3	111.146	C2	C4	H10	109.841
C2	C4	H16	110.021	C2	C5	H11	126.855
C2	C5	H17	126.801	C3	C4	H10	108.829
C3	C4	H16	110.596	C3	C6	H12	169.429
C3	C6	H18	84.255	C4	C2	C5	56.155
C4	C2	H8	109.241	C4	C2	H14	109.764
C4	C3	C6	65.559	C4	C3	H9	110.598
C4	C3	H15	108.827	C5	C1	C6	111.146
C5	C1	H7	109.841	C5	C1	H13	110.021
C5	C2	H8	126.855	C5	C2	H14	126.801
C6	C1	H7	108.829	C6	C1	H13	110.596
C6	C3	H9	169.429	C6	C3	H15	84.255
H7	C1	H13	106.281	H8	C2	H14	106.344
H9	C3	H15	106.282	H10	C4	H16	106.281
H11	C5	H17	106.344	H12	C6	H18	106.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.337
2	C	0.197
3	C	0.337
4	C	0.337
5	C	0.197
6	C	0.337
7	H	-0.153
8	H	-0.132
9	H	-0.151
10	H	-0.153
11	H	-0.132
12	H	-0.151
13	H	-0.152
14	H	-0.132
15	H	-0.153
16	H	-0.152
17	H	-0.132
18	H	-0.153

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.811	-0.128	0.000
y	-0.128	-40.967	0.000
z	0.000	0.000	-39.995

Traceless
	x	y	z
x	-0.330	-0.128	0.000
y	-0.128	-0.564	0.000
z	0.000	0.000	0.894

Polar
3z²-r²	1.788
x²-y²	0.156
xy	-0.128
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.344	0.029	0.000
y	0.029	10.380	0.000
z	0.000	0.000	9.021

<r²> (average value of r²) Å²

<r²>	164.753
(<r²>)^1/2	12.836

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)