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 MP2/6-31+G**

	hartrees
Energy at 0K	-235.097035
Energy at 298.15K
HF Energy	-234.227171
Nuclear repulsion energy	256.388875

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.14448	0.14448	0.08259

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

Geometric Data calculated at MP2/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.457	0.232
C2	-1.262	0.729	0.232
C3	1.262	0.729	0.232
C4	0.000	1.457	-0.232
C5	-1.262	-0.729	-0.232
C6	1.262	-0.729	-0.232
H7	0.000	-1.513	1.326
H8	-1.310	0.756	1.326
H9	1.310	0.756	1.326
H10	0.000	1.513	-1.326
H11	-1.310	-0.756	-1.326
H12	1.310	-0.756	-1.326
H13	0.000	-2.486	-0.136
H14	-2.153	1.243	-0.136
H15	2.153	1.243	-0.136
H16	0.000	2.486	0.136
H17	-2.153	-1.243	0.136
H18	2.153	-1.243	0.136

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5239	2.5239	2.9510	1.5292	1.5292	1.0958	2.7955	2.7955	3.3541	2.1531	2.1531	1.0931	3.4733	3.4733	3.9447	2.1660	2.1660
C2	2.5239		2.5239	1.5292	1.5292	2.9510	2.7955	1.0958	2.7955	2.1531	2.1531	3.3541	3.4733	1.0931	3.4733	2.1660	2.1660	3.9447
C3	2.5239	2.5239		1.5292	2.9510	1.5292	2.7955	2.7955	1.0958	2.1531	3.3541	2.1531	3.4733	3.4733	1.0931	2.1660	3.9447	2.1660
C4	2.9510	1.5292	1.5292		2.5239	2.5239	3.3541	2.1531	2.1531	1.0958	2.7955	2.7955	3.9447	2.1660	2.1660	1.0931	3.4733	3.4733
C5	1.5292	1.5292	2.9510	2.5239		2.5239	2.1531	2.1531	3.3541	2.7955	1.0958	2.7955	2.1660	2.1660	3.9447	3.4733	1.0931	3.4733
C6	1.5292	2.9510	1.5292	2.5239	2.5239		2.1531	3.3541	2.1531	2.7955	2.7955	1.0958	2.1660	3.9447	2.1660	3.4733	3.4733	1.0931
H7	1.0958	2.7955	2.7955	3.3541	2.1531	2.1531		2.6205	2.6205	4.0240	3.0538	3.0538	1.7568	3.7910	3.7910	4.1727	2.4750	2.4750
H8	2.7955	1.0958	2.7955	2.1531	2.1531	3.3541	2.6205		2.6205	3.0538	3.0538	4.0240	3.7910	1.7568	3.7910	2.4750	2.4750	4.1727
H9	2.7955	2.7955	1.0958	2.1531	3.3541	2.1531	2.6205	2.6205		3.0538	4.0240	3.0538	3.7910	3.7910	1.7568	2.4750	4.1727	2.4750
H10	3.3541	2.1531	2.1531	1.0958	2.7955	2.7955	4.0240	3.0538	3.0538		2.6205	2.6205	4.1727	2.4750	2.4750	1.7568	3.7910	3.7910
H11	2.1531	2.1531	3.3541	2.7955	1.0958	2.7955	3.0538	3.0538	4.0240	2.6205		2.6205	2.4750	2.4750	4.1727	3.7910	1.7568	3.7910
H12	2.1531	3.3541	2.1531	2.7955	2.7955	1.0958	3.0538	4.0240	3.0538	2.6205	2.6205		2.4750	4.1727	2.4750	3.7910	3.7910	1.7568
H13	1.0931	3.4733	3.4733	3.9447	2.1660	2.1660	1.7568	3.7910	3.7910	4.1727	2.4750	2.4750		4.3065	4.3065	4.9802	2.5012	2.5012
H14	3.4733	1.0931	3.4733	2.1660	2.1660	3.9447	3.7910	1.7568	3.7910	2.4750	2.4750	4.1727	4.3065		4.3065	2.5012	2.5012	4.9802
H15	3.4733	3.4733	1.0931	2.1660	3.9447	2.1660	3.7910	3.7910	1.7568	2.4750	4.1727	2.4750	4.3065	4.3065		2.5012	4.9802	2.5012
H16	3.9447	2.1660	2.1660	1.0931	3.4733	3.4733	4.1727	2.4750	2.4750	1.7568	3.7910	3.7910	4.9802	2.5012	2.5012		4.3065	4.3065
H17	2.1660	2.1660	3.9447	3.4733	1.0931	3.4733	2.4750	2.4750	4.1727	3.7910	1.7568	3.7910	2.5012	2.5012	4.9802	4.3065		4.3065
H18	2.1660	3.9447	2.1660	3.4733	3.4733	1.0931	2.4750	4.1727	2.4750	3.7910	3.7910	1.7568	2.5012	4.9802	2.5012	4.3065	4.3065

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.221	C1	C5	H11	109.100
C1	C5	H17	110.270	C1	C6	C3	111.221
C1	C6	H12	109.100	C1	C6	H18	110.270
C2	C4	C3	111.221	C2	C4	H10	109.100
C2	C4	H16	110.270	C2	C5	H11	109.100
C2	C5	H17	110.270	C3	C4	H10	109.100
C3	C4	H16	110.270	C3	C6	H12	109.100
C3	C6	H18	110.270	C4	C2	C5	111.221
C4	C2	H8	109.100	C4	C2	H14	110.270
C4	C3	C6	111.221	C4	C3	H9	109.100
C4	C3	H15	110.270	C5	C1	C6	111.221
C5	C1	H7	109.100	C5	C1	H13	110.270
C5	C2	H8	109.100	C5	C2	H14	110.270
C6	C1	H7	109.100	C6	C1	H13	110.270
C6	C3	H9	109.100	C6	C3	H15	110.270
H7	C1	H13	106.761	H8	C2	H14	106.761
H9	C3	H15	106.761	H10	C4	H16	106.761
H11	C5	H17	106.761	H12	C6	H18	106.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-235.086728
Energy at 298.15K	-235.101151
Nuclear repulsion energy	256.869929

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	2991	102.27
2	A	3165	2977	0.00
3	A	3153	2965	6.47
4	A	3116	2930	0.00
5	A	3112	2927	64.17
6	A	3106	2921	0.00
7	A	1558	1466	0.00
8	A	1543	1451	11.18
9	A	1522	1432	0.00
10	A	1415	1331	0.00
11	A	1390	1307	0.08
12	A	1359	1278	0.39
13	A	1316	1238	0.00
14	A	1290	1213	0.00
15	A	1276	1200	0.37
16	A	1089	1024	0.56
17	A	1066	1002	0.00
18	A	961	904	0.00
19	A	921	867	0.00
20	A	838	788	0.00
21	A	799	752	1.33
22	A	470	442	0.00
23	A	435	409	0.08
24	A	292	274	0.00
25	A	140	132	0.05
26	B	3173	2984	55.21
27	B	3164	2977	46.96
28	B	3152	2965	34.70
29	B	3115	2930	70.87
30	B	3102	2918	21.12
31	B	3102	2918	42.76
32	B	1538	1446	4.22
33	B	1532	1441	3.17
34	B	1523	1432	0.29
35	B	1408	1324	0.95
36	B	1406	1323	0.13
37	B	1402	1319	0.71
38	B	1327	1248	1.95
39	B	1200	1129	2.03
40	B	1166	1097	0.00
41	B	1152	1083	0.01
42	B	1123	1057	0.00
43	B	1039	977	1.43
44	B	904	850	1.92
45	B	896	843	1.03
46	B	777	731	1.30
47	B	553	521	0.34
48	B	238	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38249.7 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 35977.7 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 MP2/6-31+G**

A	B	C
0.14779	0.13996	0.08589

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.213	-0.654	-0.395
C2	0.000	1.517	-0.000
C3	-1.213	-0.654	0.395
C4	-1.213	0.654	-0.395
C5	-0.000	-1.517	-0.000
C6	1.213	0.654	0.395
H7	1.177	-0.420	-1.463
H8	0.270	2.171	-0.834
H9	-2.139	-1.209	0.233
H10	-1.177	0.420	-1.463
H11	-0.270	-2.171	-0.834
H12	2.139	1.209	0.233
H13	2.139	-1.210	-0.232
H14	-0.270	2.171	0.833
H15	-1.177	-0.420	1.463
H16	-2.139	1.210	-0.232
H17	0.270	-2.171	0.833
H18	1.177	0.420	1.463

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5175	2.5511	2.7557	1.5401	1.5272	1.0941	3.0097	3.4551	2.8296	2.1662	2.1729	1.0921	3.4182	3.0361	3.8383	2.1677	2.1459
C2	2.5175		2.5175	1.5401	3.0335	1.5401	2.6975	1.0932	3.4729	2.1746	3.7900	2.1734	3.4729	1.0932	2.6975	2.1733	3.7902	2.1746
C3	2.5511	2.5175		1.5272	1.5401	2.7556	3.0362	3.4181	1.0921	2.1459	2.1678	3.8382	3.4550	3.0099	1.0941	2.1730	2.1663	2.8294
C4	2.7557	1.5401	1.5272		2.5175	2.5511	2.8296	2.1662	2.1729	1.0941	3.0097	3.4551	3.8383	2.1677	2.1459	1.0921	3.4182	3.0361
C5	1.5401	3.0335	1.5401	2.5175		2.5175	2.1746	3.7900	2.1734	2.6975	1.0932	3.4729	2.1733	3.7902	2.1746	3.4729	1.0932	2.6975
C6	1.5272	1.5401	2.7556	2.5511	2.5175		2.1459	2.1678	3.8382	3.0362	3.4181	1.0921	2.1730	2.1663	2.8294	3.4550	3.0099	1.0941
H7	1.0941	2.6975	3.0362	2.8296	2.1746	2.1459		2.8161	3.8072	2.4998	2.3570	2.5405	1.7499	3.7521	3.7555	3.8943	3.0268	3.0440
H8	3.0097	1.0932	3.4181	2.1662	3.7900	2.1678	2.8161		4.2852	2.3570	4.3747	2.3567	3.9089	1.7519	3.7521	2.6622	4.6504	3.0269
H9	3.4551	3.4729	1.0921	2.1729	2.1734	3.8382	3.8072	4.2852		2.5405	2.3567	4.9143	4.3031	3.9089	1.7499	2.4631	2.6623	3.8941
H10	2.8296	2.1746	2.1459	1.0941	2.6975	3.0362	2.4998	2.3570	2.5405		2.8161	3.8072	3.8943	3.0268	3.0440	1.7499	3.7521	3.7555
H11	2.1662	3.7900	2.1678	3.0097	1.0932	3.4181	2.3570	4.3747	2.3567	2.8161		4.2852	2.6622	4.6504	3.0269	3.9089	1.7519	3.7521
H12	2.1729	2.1734	3.8382	3.4551	3.4729	1.0921	2.5405	2.3567	4.9143	3.8072	4.2852		2.4631	2.6623	3.8941	4.3031	3.9089	1.7499
H13	1.0921	3.4729	3.4550	3.8383	2.1733	2.1730	1.7499	3.9089	4.3031	3.8943	2.6622	2.4631		4.2854	3.8070	4.9144	2.3565	2.5406
H14	3.4182	1.0932	3.0099	2.1677	3.7902	2.1663	3.7521	1.7519	3.9089	3.0268	4.6504	2.6623	4.2854		2.8163	2.3565	4.3751	2.3571
H15	3.0361	2.6975	1.0941	2.1459	2.1746	2.8294	3.7555	3.7521	1.7499	3.0440	3.0269	3.8941	3.8070	2.8163		2.5406	2.3571	2.4994
H16	3.8383	2.1733	2.1730	1.0921	3.4729	3.4550	3.8943	2.6622	2.4631	1.7499	3.9089	4.3031	4.9144	2.3565	2.5406		4.2854	3.8070
H17	2.1677	3.7902	2.1663	3.4182	1.0932	3.0099	3.0268	4.6504	2.6623	3.7521	1.7519	3.9089	2.3565	4.3751	2.3571	4.2854		2.8163
H18	2.1459	2.1746	2.8294	3.0361	2.6975	1.0941	3.0440	3.0269	3.8941	3.7555	3.7521	1.7499	2.5406	2.3571	2.4994	3.8070	2.8163

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	55.915	C1	C5	H11	109.529
C1	C5	H17	109.646	C1	C6	C3	66.042
C1	C6	H12	111.026	C1	C6	H18	108.775
C2	C4	C3	110.319	C2	C4	H10	110.133
C2	C4	H16	110.151	C2	C5	H11	126.737
C2	C5	H17	126.751	C3	C4	H10	108.774
C3	C4	H16	111.033	C3	C6	H12	171.062
C3	C6	H18	82.520	C4	C2	C5	55.915
C4	C2	H8	109.529	C4	C2	H14	109.646
C4	C3	C6	66.042	C4	C3	H9	111.026
C4	C3	H15	108.775	C5	C1	C6	110.319
C5	C1	H7	110.133	C5	C1	H13	110.151
C5	C2	H8	126.737	C5	C2	H14	126.751
C6	C1	H7	108.774	C6	C1	H13	111.033
C6	C3	H9	171.062	C6	C3	H15	82.520
H7	C1	H13	106.347	H8	C2	H14	106.512
H9	C3	H15	106.348	H10	C4	H16	106.347
H11	C5	H17	106.512	H12	C6	H18	106.348

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: MP2/6-31+G**

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
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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)