CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-273.144626
Energy at 298.15K	-273.161840
HF Energy	-273.144626
Nuclear repulsion energy	328.328425

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	2915	4.48
2	A	3229	2907	25.23
3	A	3219	2898	133.28
4	A	3206	2887	61.25
5	A	3190	2872	52.89
6	A	3181	2865	7.45
7	A	3174	2858	13.41
8	A	1664	1499	0.42
9	A	1649	1485	7.54
10	A	1647	1483	0.28
11	A	1643	1479	0.15
12	A	1541	1387	0.13
13	A	1534	1381	0.14
14	A	1515	1364	0.00
15	A	1433	1291	0.47
16	A	1424	1283	1.28
17	A	1351	1216	0.39
18	A	1340	1206	0.02
19	A	1229	1106	0.00
20	A	1156	1041	0.88
21	A	1104	994	0.07
22	A	1059	954	2.16
23	A	937	844	0.66
24	A	887	798	2.41
25	A	779	701	0.00
26	A	564	508	0.10
27	A	418	377	0.00
28	A	330	297	0.00
29	A	178	160	0.00
30	B	3251	2927	281.39
31	B	3235	2913	97.72
32	B	3226	2905	139.14
33	B	3212	2892	19.20
34	B	3190	2873	63.64
35	B	3185	2868	46.11
36	B	3171	2855	33.64
37	B	1664	1498	22.40
38	B	1645	1481	9.15
39	B	1642	1478	1.59
40	B	1544	1390	0.14
41	B	1529	1377	0.06
42	B	1515	1364	0.02
43	B	1510	1359	0.15
44	B	1425	1283	0.78
45	B	1347	1213	1.30
46	B	1325	1193	1.50
47	B	1248	1124	0.06
48	B	1134	1021	0.72
49	B	1100	991	0.67
50	B	1063	957	4.37
51	B	945	851	1.05
52	B	876	789	4.49
53	B	813	732	1.85
54	B	533	480	0.40
55	B	358	323	0.04
56	B	293	264	0.06
57	B	126	113	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46960.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 42283.5 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/SDD

A	B	C
0.10391	0.09439	0.05672

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

Geometric Data calculated at HF/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.781
C2	0.719	1.101	0.969
C3	-0.719	-1.101	0.969
C4	0.000	1.576	-0.311
C5	0.000	-1.576	-0.311
C6	0.306	0.707	-1.548
C7	-0.306	-0.707	-1.548
H8	-0.733	0.465	2.435
H9	0.733	-0.465	2.435
H10	1.712	0.758	0.692
H11	-1.712	-0.758	0.692
H12	0.873	1.950	1.630
H13	-0.873	-1.950	1.630
H14	0.323	2.590	-0.531
H15	-0.323	-2.590	-0.531
H16	-1.074	1.629	-0.145
H17	1.074	-1.629	-0.145
H18	1.386	0.627	-1.648
H19	-1.386	-0.627	-1.648
H20	-0.045	1.224	-2.437
H21	0.045	-1.224	-2.437

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5454	1.5454	2.6195	2.6195	3.4169	3.4169	1.0869	1.0869	2.1657	2.1657	2.1416	2.1416	3.4867	3.4867	2.7416	2.7416	3.7519	3.7519	4.3925	4.3925
C2	1.5454		2.6301	1.5434	3.0537	2.5813	3.2642	2.1592	2.1449	1.0865	3.0725	1.0863	3.5040	2.1502	4.1182	2.1757	2.9703	2.7427	3.7778	3.4933	4.1792
C3	1.5454	2.6301		3.0537	1.5434	3.2642	2.5813	2.1449	2.1592	3.0725	1.0865	3.5040	1.0863	4.1182	2.1502	2.9703	2.1757	3.7778	2.7427	4.1792	3.4933
C4	2.6195	1.5434	3.0537		3.1526	1.5426	2.6144	3.0520	3.4993	2.1463	3.0632	2.1607	4.1184	1.0863	4.1844	1.0876	3.3847	2.1472	2.9268	2.1555	3.5164
C5	2.6195	3.0537	1.5434	3.1526		2.6144	1.5426	3.4993	3.0520	3.0632	2.1463	4.1184	2.1607	4.1844	1.0863	3.3847	1.0876	2.9268	2.1472	3.5164	2.1555
C6	3.4169	2.5813	3.2642	1.5426	2.6144		1.5399	4.1234	4.1737	2.6451	3.3514	3.4590	4.3062	2.1403	3.5066	2.1732	2.8311	1.0879	2.1569	1.0870	2.1417
C7	3.4169	3.2642	2.5813	2.6144	1.5426	1.5399		4.1737	4.1234	3.3514	2.6451	4.3062	3.4590	3.5066	2.1403	2.8311	2.1732	2.1569	1.0879	2.1417	1.0870
H8	1.0869	2.1592	2.1449	3.0520	3.4993	4.1234	4.1737		1.7362	3.0170	2.3431	2.3310	2.5490	3.7986	4.2773	2.8510	3.7823	4.6036	4.2772	4.9788	5.2151
H9	1.0869	2.1449	2.1592	3.4993	3.0520	4.1737	4.1234	1.7362		2.3431	3.0170	2.5490	2.3310	4.2773	3.7986	3.7823	2.8510	4.2772	4.6036	5.2151	4.9788
H10	2.1657	1.0865	3.0725	2.1463	3.0632	2.6451	3.3514	3.0170	2.3431		3.7438	1.7331	3.8588	2.6039	4.1039	3.0361	2.6087	2.3666	4.1222	3.6188	4.0616
H11	2.1657	3.0725	1.0865	3.0632	2.1463	3.3514	2.6451	2.3431	3.0170	3.7438		3.8588	1.7331	4.1039	2.6039	2.6087	3.0361	4.1222	2.3666	4.0616	3.6188
H12	2.1416	1.0863	3.5040	2.1607	4.1184	3.4590	4.3062	2.3310	2.5490	1.7331	3.8588		4.2724	2.3197	5.1678	2.6536	3.9999	3.5719	4.7426	4.2319	5.2248
H13	2.1416	3.5040	1.0863	4.1184	2.1607	4.3062	3.4590	2.5490	2.3310	3.8588	1.7331	4.2724		5.1678	2.3197	3.9999	2.6536	4.7426	3.5719	5.2248	4.2319
H14	3.4867	2.1502	4.1182	1.0863	4.1844	2.1403	3.5066	3.7986	4.2773	2.6039	4.1039	2.3197	5.1678		5.2197	1.7385	4.3027	2.4959	3.8106	2.3736	4.2729
H15	3.4867	4.1182	2.1502	4.1844	1.0863	3.5066	2.1403	4.2773	3.7986	4.1039	2.6039	5.1678	2.3197	5.2197		4.3027	1.7385	3.8106	2.4959	4.2729	2.3736
H16	2.7416	2.1757	2.9703	1.0876	3.3847	2.1732	2.8311	2.8510	3.7823	3.0361	2.6087	2.6536	3.9999	1.7385	4.3027		3.9025	3.0520	2.7298	2.5449	3.8274
H17	2.7416	2.9703	2.1757	3.3847	1.0876	2.8311	2.1732	3.7823	2.8510	2.6087	3.0361	3.9999	2.6536	4.3027	1.7385	3.9025		2.7298	3.0520	3.8274	2.5449
H18	3.7519	2.7427	3.7778	2.1472	2.9268	1.0879	2.1569	4.6036	4.2772	2.3666	4.1222	3.5719	4.7426	2.4959	3.8106	3.0520	2.7298		3.0430	1.7397	2.4185
H19	3.7519	3.7778	2.7427	2.9268	2.1472	2.1569	1.0879	4.2772	4.6036	4.1222	2.3666	4.7426	3.5719	3.8106	2.4959	2.7298	3.0520	3.0430		2.4185	1.7397
H20	4.3925	3.4933	4.1792	2.1555	3.5164	1.0870	2.1417	4.9788	5.2151	3.6188	4.0616	4.2319	5.2248	2.3736	4.2729	2.5449	3.8274	1.7397	2.4185		2.4501
H21	4.3925	4.1792	3.4933	3.5164	2.1555	2.1417	1.0870	5.2151	4.9788	4.0616	3.6188	5.2248	4.2319	4.2729	2.3736	3.8274	2.5449	2.4185	1.7397	2.4501

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.001	C1	C2	H10	109.505
C1	C2	H12	107.652	C1	C3	C5	116.001
C1	C3	H11	109.505	C1	C3	H13	107.652
C2	C1	C3	116.629	C2	C1	H8	108.981
C2	C1	H9	107.872	C2	C4	C6	113.533
C2	C4	H14	108.453	C2	C4	H16	110.368
C3	C1	H8	107.872	C3	C1	H9	108.981
C3	C5	C7	113.533	C3	C5	H15	108.453
C3	C5	H17	110.368	C4	C2	H10	108.133
C4	C2	H12	109.270	C4	C6	C7	116.019
C4	C6	H18	108.178	C4	C6	H20	108.871
C5	C3	H11	108.133	C5	C3	H13	109.270
C5	C7	C6	116.019	C5	C7	H19	108.178
C5	C7	H21	108.871	C6	C4	H14	107.739
C6	C4	H16	110.226	C6	C7	H19	109.119
C6	C7	H21	107.989	C7	C5	H15	107.739
C7	C5	H17	110.226	C7	C6	H18	109.119
C7	C6	H20	107.989	H8	C1	H9	106.009
H10	C2	H12	105.812	H11	C3	H13	105.812
H14	C4	H16	106.207	H15	C5	H17	106.207
H18	C6	H20	106.239	H19	C7	H21	106.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.329
2	C	-0.330
3	C	-0.330
4	C	-0.315
5	C	-0.315
6	C	-0.322
7	C	-0.322
8	H	0.164
9	H	0.164
10	H	0.154
11	H	0.154
12	H	0.175
13	H	0.175
14	H	0.171
15	H	0.171
16	H	0.149
17	H	0.149
18	H	0.148
19	H	0.148
20	H	0.171
21	H	0.171

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	0.010	0.010
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.934	-0.195	0.000
y	-0.195	-47.267	0.000
z	0.000	0.000	-47.629

Traceless
	x	y	z
x	0.514	-0.195	0.000
y	-0.195	0.014	0.000
z	0.000	0.000	-0.528

Polar
3z²-r²	-1.057
x²-y²	0.333
xy	-0.195
xz	0.000
yz	0.000

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

	x	y	z
x	9.112	0.343	0.000
y	0.343	10.282	0.000
z	0.000	0.000	10.566

<r²> (average value of r²) Å²

<r²>	229.994
(<r²>)^1/2	15.166

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/SDD

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)