CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-273.697900
Energy at 298.15K	-273.714978
HF Energy	-273.115847
Nuclear repulsion energy	327.626942

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	2947	4.07
2	A	3135	2940	20.07
3	A	3127	2932	96.05
4	A	3111	2917	24.43
5	A	3097	2904	11.44
6	A	3090	2897	10.87
7	A	3089	2897	14.41
8	A	1617	1517	0.31
9	A	1603	1503	4.53
10	A	1600	1501	0.04
11	A	1596	1497	0.74
12	A	1489	1397	0.78
13	A	1484	1391	0.68
14	A	1458	1367	0.03
15	A	1387	1301	0.36
16	A	1382	1296	1.13
17	A	1311	1229	0.42
18	A	1296	1216	0.01
19	A	1190	1116	0.01
20	A	1123	1054	0.81
21	A	1070	1003	0.09
22	A	1026	962	1.81
23	A	908	852	0.70
24	A	867	813	1.01
25	A	766	719	0.00
26	A	545	511	0.17
27	A	412	386	0.00
28	A	324	303	0.00
29	A	176	165	0.00
30	B	3154	2958	162.02
31	B	3141	2945	81.85
32	B	3133	2938	78.62
33	B	3121	2927	13.31
34	B	3096	2904	27.21
35	B	3095	2903	33.10
36	B	3085	2893	20.38
37	B	1617	1516	18.24
38	B	1597	1498	6.54
39	B	1595	1495	0.96
40	B	1495	1402	1.49
41	B	1477	1385	0.04
42	B	1462	1371	0.01
43	B	1459	1368	0.31
44	B	1383	1297	0.67
45	B	1301	1220	0.84
46	B	1285	1205	1.23
47	B	1205	1130	0.03
48	B	1101	1033	0.65
49	B	1066	999	0.39
50	B	1025	962	2.77
51	B	918	861	0.72
52	B	854	801	2.32
53	B	787	738	1.41
54	B	520	487	0.31
55	B	352	330	0.04
56	B	283	265	0.08
57	B	133	125	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45580.0 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 42744.9 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 CISD/6-31G

A	B	C
0.10394	0.09390	0.05674

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

Geometric Data calculated at CISD/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.786
C2	0.729	1.092	0.967
C3	-0.729	-1.092	0.967
C4	0.000	1.574	-0.308
C5	0.000	-1.574	-0.308
C6	0.304	0.708	-1.551
C7	-0.304	-0.708	-1.551
H8	-0.735	0.478	2.445
H9	0.735	-0.478	2.445
H10	1.721	0.727	0.674
H11	-1.721	-0.727	0.674
H12	0.908	1.945	1.630
H13	-0.908	-1.945	1.630
H14	0.319	2.599	-0.527
H15	-0.319	-2.599	-0.527
H16	-1.082	1.620	-0.134
H17	1.082	-1.620	-0.134
H18	1.394	0.630	-1.653
H19	-1.394	-0.630	-1.653
H20	-0.052	1.232	-2.446
H21	0.052	-1.232	-2.446

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		1.5470	1.5470	2.6191	2.6191	3.4249	3.4249	1.0964	1.0964	2.1739	2.1739	2.1526	2.1526	3.4934	3.4934	2.7350	2.7350	3.7635	3.7635	4.4082	4.4082
C2	1.5470		2.6256	1.5461	3.0432	2.5828	3.2635	2.1685	2.1554	1.0964	3.0655	1.0957	3.5135	2.1617	4.1171	2.1849	2.9475	2.7421	3.7866	3.5048	4.1848
C3	1.5470	2.6256		3.0432	1.5461	3.2635	2.5828	2.1554	2.1685	3.0655	1.0964	3.5135	1.0957	4.1171	2.1617	2.9475	2.1849	3.7866	2.7421	4.1848	3.5048
C4	2.6191	1.5461	3.0432		3.1473	1.5449	2.6166	3.0525	3.5107	2.1548	3.0364	2.1724	4.1188	1.0958	4.1904	1.0971	3.3761	2.1545	2.9342	2.1663	3.5283
C5	2.6191	3.0432	1.5461	3.1473		2.6166	1.5449	3.5107	3.0525	3.0364	2.1548	4.1188	2.1724	4.1904	1.0958	3.3761	1.0971	2.9342	2.1545	3.5283	2.1663
C6	3.4249	2.5828	3.2635	1.5449	2.6166		1.5417	4.1352	4.1906	2.6386	3.3337	3.4666	4.3167	2.1501	3.5179	2.1816	2.8344	1.0978	2.1646	1.0964	2.1520
C7	3.4249	3.2635	2.5828	2.6166	1.5449	1.5417		4.1906	4.1352	3.3337	2.6386	4.3167	3.4666	3.5179	2.1501	2.8344	2.1816	2.1646	1.0978	2.1520	1.0964
H8	1.0964	2.1685	2.1554	3.0525	3.5107	4.1352	4.1906		1.7525	3.0375	2.3578	2.3487	2.5624	3.7999	4.2975	2.8417	3.7882	4.6199	4.2956	4.9959	5.2408
H9	1.0964	2.1554	2.1685	3.5107	3.0525	4.1906	4.1352	1.7525		2.3578	3.0375	2.5624	2.3487	4.2975	3.7999	3.7882	2.8417	4.2956	4.6199	5.2408	4.9959
H10	2.1739	1.0964	3.0655	2.1548	3.0364	2.6386	3.3337	3.0375	2.3578		3.7365	1.7489	3.8690	2.6291	4.0824	3.0510	2.5628	2.3519	4.1184	3.6246	4.0452
H11	2.1739	3.0655	1.0964	3.0364	2.1548	3.3337	2.6386	2.3578	3.0375	3.7365		3.8690	1.7489	4.0824	2.6291	2.5628	3.0510	4.1184	2.3519	4.0452	3.6246
H12	2.1526	1.0957	3.5135	2.1724	4.1188	3.4666	4.3167	2.3487	2.5624	1.7489	3.8690		4.2940	2.3296	5.1778	2.6798	3.9815	3.5697	4.7658	4.2485	5.2392
H13	2.1526	3.5135	1.0957	4.1188	2.1724	4.3167	3.4666	2.5624	2.3487	3.8690	1.7489	4.2940		5.1778	2.3296	3.9815	2.6798	4.7658	3.5697	5.2392	4.2485
H14	3.4934	2.1617	4.1171	1.0958	4.1904	2.1501	3.5179	3.7999	4.2975	2.6291	4.0824	2.3296	5.1778		5.2367	1.7541	4.3048	2.5097	3.8248	2.3854	4.2933
H15	3.4934	4.1171	2.1617	4.1904	1.0958	3.5179	2.1501	4.2975	3.7999	4.0824	2.6291	5.1778	2.3296	5.2367		4.3048	1.7541	3.8248	2.5097	4.2933	2.3854
H16	2.7350	2.1849	2.9475	1.0971	3.3761	2.1816	2.8344	2.8417	3.7882	3.0510	2.5628	2.6798	3.9815	1.7541	4.3048		3.8957	3.0687	2.7322	2.5609	3.8425
H17	2.7350	2.9475	2.1849	3.3761	1.0971	2.8344	2.1816	3.7882	2.8417	2.5628	3.0510	3.9815	2.6798	4.3048	1.7541	3.8957		2.7322	3.0687	3.8425	2.5609
H18	3.7635	2.7421	3.7866	2.1545	2.9342	1.0978	2.1646	4.6199	4.2956	2.3519	4.1184	3.5697	4.7658	2.5097	3.8248	3.0687	2.7322		3.0598	1.7559	2.4290
H19	3.7635	3.7866	2.7421	2.9342	2.1545	2.1646	1.0978	4.2956	4.6199	4.1184	2.3519	4.7658	3.5697	3.8248	2.5097	2.7322	3.0687	3.0598		2.4290	1.7559
H20	4.4082	3.5048	4.1848	2.1663	3.5283	1.0964	2.1520	4.9959	5.2408	3.6246	4.0452	4.2485	5.2392	2.3854	4.2933	2.5609	3.8425	1.7559	2.4290		2.4665
H21	4.4082	4.1848	3.5048	3.5283	2.1663	2.1520	1.0964	5.2408	4.9959	4.0452	3.6246	5.2392	4.2485	4.2933	2.3854	3.8425	2.5609	2.4290	1.7559	2.4665

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.721	C1	C2	H10	109.461
C1	C2	H12	107.866	C1	C3	C5	115.721
C1	C3	H11	109.461	C1	C3	H13	107.866
C2	C1	C3	116.116	C2	C1	H8	109.047
C2	C1	H9	108.037	C2	C4	C6	113.355
C2	C4	H14	108.617	C2	C4	H16	110.353
C3	C1	H8	108.037	C3	C1	H9	109.047
C3	C5	C7	113.355	C3	C5	H15	108.617
C3	C5	H17	110.353	C4	C2	H10	108.055
C4	C2	H12	109.454	C4	C6	C7	115.924
C4	C6	H18	108.033	C4	C6	H20	109.015
C5	C3	H11	108.055	C5	C3	H13	109.454
C5	C7	C6	115.924	C5	C7	H19	108.033
C5	C7	H21	109.015	C6	C4	H14	107.808
C6	C4	H16	110.172	C6	C7	H19	109.023
C6	C7	H21	108.127	C7	C5	H15	107.808
C7	C5	H17	110.172	C7	C6	H18	109.023
C7	C6	H20	108.127	H8	C1	H9	106.110
H10	C2	H12	105.843	H11	C3	H13	105.843
H14	C4	H16	106.243	H15	C5	H17	106.243
H18	C6	H20	106.307	H19	C7	H21	106.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CISD/6-31G

States and conformations

	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 C7H14 (cycloheptane)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)