CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-274.016373
Energy at 298.15K	-274.033463
HF Energy	-273.230070
Nuclear repulsion energy	330.326602

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	2960	5.85
2	A	3197	2953	23.80
3	A	3189	2946	79.33
4	A	3170	2928	20.79
5	A	3158	2917	9.52
6	A	3152	2912	13.57
7	A	3151	2911	13.13
8	A	1622	1498	0.30
9	A	1606	1483	4.62
10	A	1596	1474	0.08
11	A	1594	1472	0.09
12	A	1507	1392	0.24
13	A	1500	1385	0.73
14	A	1475	1362	2.13
15	A	1397	1291	0.05
16	A	1388	1282	1.74
17	A	1315	1215	0.58
18	A	1302	1202	0.20
19	A	1196	1105	0.03
20	A	1121	1035	0.37
21	A	1087	1004	0.01
22	A	1028	949	1.72
23	A	907	838	0.37
24	A	888	820	1.16
25	A	782	722	0.01
26	A	545	503	0.16
27	A	416	384	0.00
28	A	325	300	0.00
29	A	178	165	0.00
30	B	3215	2969	136.33
31	B	3203	2958	88.02
32	B	3196	2952	62.86
33	B	3186	2943	10.84
34	B	3159	2918	31.55
35	B	3156	2915	30.66
36	B	3147	2907	17.77
37	B	1614	1491	16.69
38	B	1599	1477	6.48
39	B	1592	1470	0.78
40	B	1497	1383	0.89
41	B	1492	1378	0.40
42	B	1483	1370	1.71
43	B	1447	1336	0.13
44	B	1390	1284	1.11
45	B	1313	1213	0.73
46	B	1285	1187	1.39
47	B	1214	1122	0.19
48	B	1097	1014	0.44
49	B	1080	997	0.43
50	B	1029	950	2.61
51	B	923	853	0.39
52	B	866	800	2.17
53	B	783	724	1.22
54	B	521	481	0.28
55	B	351	324	0.03
56	B	288	266	0.05
57	B	135	125	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46126.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 42606.8 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 CID/6-31G*

A	B	C
0.10545	0.09577	0.05766

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

Geometric Data calculated at CID/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.766
C2	0.715	1.088	0.960
C3	-0.715	-1.088	0.960
C4	0.000	1.563	-0.307
C5	0.000	-1.563	-0.307
C6	0.299	0.702	-1.534
C7	-0.299	-0.702	-1.534
H8	-0.734	0.467	2.424
H9	0.734	-0.467	2.424
H10	1.709	0.738	0.676
H11	-1.709	-0.738	0.676
H12	0.883	1.937	1.622
H13	-0.883	-1.937	1.622
H14	0.325	2.580	-0.528
H15	-0.325	-2.580	-0.528
H16	-1.077	1.622	-0.138
H17	1.077	-1.622	-0.138
H18	1.384	0.627	-1.640
H19	-1.384	-0.627	-1.640
H20	-0.054	1.220	-2.427
H21	0.054	-1.220	-2.427

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		1.5316	1.5316	2.5964	2.5964	3.3874	3.3874	1.0908	1.0908	2.1568	2.1568	2.1341	2.1341	3.4678	3.4678	2.7238	2.7238	3.7293	3.7293	4.3672	4.3672
C2	1.5316		2.6042	1.5303	3.0240	2.5578	3.2331	2.1516	2.1366	1.0908	3.0479	1.0901	3.4853	2.1428	4.0927	2.1688	2.9465	2.7233	3.7557	3.4754	4.1512
C3	1.5316	2.6042		3.0240	1.5303	3.2331	2.5578	2.1366	2.1516	3.0479	1.0908	3.4853	1.0901	4.0927	2.1428	2.9465	2.1688	3.7557	2.7233	4.1512	3.4754
C4	2.5964	1.5303	3.0240		3.1261	1.5288	2.5933	3.0330	3.4815	2.1370	3.0300	2.1547	4.0933	1.0902	4.1614	1.0919	3.3665	2.1368	2.9135	2.1481	3.4988
C5	2.5964	3.0240	1.5303	3.1261		2.5933	1.5288	3.4815	3.0330	3.0300	2.1370	4.0933	2.1547	4.1614	1.0902	3.3665	1.0919	2.9135	2.1368	3.4988	2.1481
C6	3.3874	2.5578	3.2331	1.5288	2.5933		1.5260	4.0978	4.1505	2.6218	3.3152	3.4396	4.2810	2.1306	3.4887	2.1655	2.8203	1.0922	2.1472	1.0910	2.1331
C7	3.3874	3.2331	2.5578	2.5933	1.5288	1.5260		4.1505	4.0978	3.3152	2.6218	4.2810	3.4396	3.4887	2.1306	2.8203	2.1655	2.1472	1.0922	2.1331	1.0910
H8	1.0908	2.1516	2.1366	3.0330	3.4815	4.0978	4.1505		1.7395	3.0155	2.3366	2.3278	2.5393	3.7817	4.2626	2.8319	3.7700	4.5853	4.2588	4.9560	5.1964
H9	1.0908	2.1366	2.1516	3.4815	3.0330	4.1505	4.0978	1.7395		2.3366	3.0155	2.5393	2.3278	4.2626	3.7817	3.7700	2.8319	4.2588	4.5853	5.1964	4.9560
H10	2.1568	1.0908	3.0479	2.1370	3.0300	2.6218	3.3152	3.0155	2.3366		3.7223	1.7362	3.8433	2.5994	4.0736	3.0342	2.5753	2.3411	4.0976	3.6013	4.0247
H11	2.1568	3.0479	1.0908	3.0300	2.1370	3.3152	2.6218	2.3366	3.0155	3.7223		3.8433	1.7362	4.0736	2.5994	2.5753	3.0342	4.0976	2.3411	4.0247	3.6013
H12	2.1341	1.0901	3.4853	2.1547	4.0933	3.4396	4.2810	2.3278	2.5393	1.7362	3.8433		4.2584	2.3129	5.1468	2.6540	3.9757	3.5505	4.7284	4.2177	5.2010
H13	2.1341	3.4853	1.0901	4.0933	2.1547	4.2810	3.4396	2.5393	2.3278	3.8433	1.7362	4.2584		5.1468	2.3129	3.9757	2.6540	4.7284	3.5505	5.2010	4.2177
H14	3.4678	2.1428	4.0927	1.0902	4.1614	2.1306	3.4887	3.7817	4.2626	2.5994	4.0736	2.3129	5.1468		5.2004	1.7424	4.2864	2.4835	3.8002	2.3660	4.2563
H15	3.4678	4.0927	2.1428	4.1614	1.0902	3.4887	2.1306	4.2626	3.7817	4.0736	2.5994	5.1468	2.3129	5.2004		4.2864	1.7424	3.8002	2.4835	4.2563	2.3660
H16	2.7238	2.1688	2.9465	1.0919	3.3665	2.1655	2.8203	2.8319	3.7700	3.0342	2.5753	2.6540	3.9757	1.7424	4.2864		3.8943	3.0495	2.7217	2.5386	3.8202
H17	2.7238	2.9465	2.1688	3.3665	1.0919	2.8203	2.1655	3.7700	2.8319	2.5753	3.0342	3.9757	2.6540	4.2864	1.7424	3.8943		2.7217	3.0495	3.8202	2.5386
H18	3.7293	2.7233	3.7557	2.1368	2.9135	1.0922	2.1472	4.5853	4.2588	2.3411	4.0976	3.5505	4.7284	2.4835	3.8002	3.0495	2.7217		3.0387	1.7433	2.4082
H19	3.7293	3.7557	2.7233	2.9135	2.1368	2.1472	1.0922	4.2588	4.5853	4.0976	2.3411	4.7284	3.5505	3.8002	2.4835	2.7217	3.0495	3.0387		2.4082	1.7433
H20	4.3672	3.4754	4.1512	2.1481	3.4988	1.0910	2.1331	4.9560	5.1964	3.6013	4.0247	4.2177	5.2010	2.3660	4.2563	2.5386	3.8202	1.7433	2.4082		2.4423
H21	4.3672	4.1512	3.4754	3.4988	2.1481	2.1331	1.0910	5.1964	4.9560	4.0247	3.6013	5.2010	4.2177	4.2563	2.3660	3.8202	2.5386	2.4082	1.7433	2.4423

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.984	C1	C2	H10	109.517
C1	C2	H12	107.790	C1	C3	C5	115.984
C1	C3	H11	109.517	C1	C3	H13	107.790
C2	C1	C3	116.461	C2	C1	H8	109.109
C2	C1	H9	107.945	C2	C4	C6	113.467
C2	C4	H14	108.547	C2	C4	H16	110.488
C3	C1	H8	107.945	C3	C1	H9	109.109
C3	C5	C7	113.467	C3	C5	H15	108.547
C3	C5	H17	110.488	C4	C2	H10	108.061
C4	C2	H12	109.480	C4	C6	C7	116.195
C4	C6	H18	108.073	C4	C6	H20	109.015
C5	C3	H11	108.061	C5	C3	H13	109.480
C5	C7	C6	116.195	C5	C7	H19	108.073
C5	C7	H21	109.015	C6	C4	H14	107.704
C6	C4	H16	110.333	C6	C7	H19	109.072
C6	C7	H21	108.043	C7	C5	H15	107.704
C7	C5	H17	110.333	C7	C6	H18	109.072
C7	C6	H20	108.043	H8	C1	H9	105.760
H10	C2	H12	105.513	H11	C3	H13	105.513
H14	C4	H16	105.970	H15	C5	H17	105.970
H18	C6	H20	105.977	H19	C7	H21	105.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)