CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-272.305052
Energy at 298.15K	-272.322102
HF Energy	-271.721494
Nuclear repulsion energy	328.199199

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	2959	1.96
2	A	3164	2956	17.62
3	A	3149	2942	52.08
4	A	3139	2933	26.34
5	A	3125	2920	14.87
6	A	3119	2914	6.81
7	A	3116	2912	12.17
8	A	1631	1524	0.26
9	A	1615	1509	5.50
10	A	1613	1507	0.00
11	A	1609	1504	0.31
12	A	1487	1390	0.37
13	A	1479	1382	0.00
14	A	1456	1360	0.04
15	A	1403	1311	0.48
16	A	1396	1304	0.83
17	A	1315	1229	0.13
18	A	1306	1221	0.06
19	A	1158	1082	0.05
20	A	1125	1052	1.70
21	A	1042	974	0.24
22	A	1018	951	1.94
23	A	903	844	0.93
24	A	846	790	1.27
25	A	747	698	0.00
26	A	540	505	0.27
27	A	419	391	0.00
28	A	320	299	0.01
29	A	179	167	0.01
30	B	3181	2973	114.80
31	B	3167	2960	50.98
32	B	3158	2950	49.07
33	B	3147	2940	14.76
34	B	3127	2921	27.66
35	B	3124	2919	21.76
36	B	3112	2908	12.44
37	B	1633	1526	23.33
38	B	1609	1503	6.72
39	B	1608	1502	1.62
40	B	1494	1396	0.43
41	B	1476	1379	0.01
42	B	1459	1363	0.03
43	B	1454	1359	0.36
44	B	1399	1307	0.42
45	B	1310	1224	1.00
46	B	1288	1203	0.92
47	B	1170	1093	0.04
48	B	1107	1034	1.11
49	B	1039	971	0.63
50	B	1015	948	2.71
51	B	913	853	1.35
52	B	835	780	2.89
53	B	783	732	2.12
54	B	521	487	0.62
55	B	349	326	0.09
56	B	284	265	0.19
57	B	138	129	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45741.5 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 42740.8 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 CISD/3-21G*

A	B	C
0.10482	0.09379	0.05722

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

Geometric Data calculated at CISD/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.790
C2	0.753	1.070	0.960
C3	-0.753	-1.070	0.960
C4	0.000	1.565	-0.302
C5	0.000	-1.565	-0.302
C6	0.311	0.707	-1.552
C7	-0.311	-0.707	-1.552
H8	-0.723	0.498	2.442
H9	0.723	-0.498	2.442
H10	1.721	0.673	0.647
H11	-1.721	-0.673	0.647
H12	0.962	1.918	1.617
H13	-0.962	-1.918	1.617
H14	0.312	2.591	-0.514
H15	-0.312	-2.591	-0.514
H16	-1.077	1.589	-0.119
H17	1.077	-1.589	-0.119
H18	1.398	0.617	-1.640
H19	-1.398	-0.617	-1.640
H20	-0.039	1.234	-2.444
H21	0.039	-1.234	-2.444

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		1.5495	1.5495	2.6127	2.6127	3.4307	3.4307	1.0931	1.0931	2.1736	2.1736	2.1531	2.1531	3.4815	3.4815	2.7076	2.7076	3.7553	3.7553	4.4107	4.4107
C2	1.5495		2.6169	1.5505	3.0172	2.5768	3.2561	2.1676	2.1577	1.0926	3.0429	1.0929	3.5077	2.1635	4.0879	2.1869	2.8884	2.7171	3.7728	3.4992	4.1722
C3	1.5495	2.6169		3.0172	1.5505	3.2561	2.5768	2.1577	2.1676	3.0429	1.0926	3.5077	1.0929	4.0879	2.1635	2.8884	2.1869	3.7728	2.7171	4.1722	3.4992
C4	2.6127	1.5505	3.0172		3.1298	1.5484	2.6115	3.0307	3.5079	2.1578	2.9785	2.1753	4.0915	1.0931	4.1728	1.0930	3.3382	2.1550	2.9165	2.1682	3.5246
C5	2.6127	3.0172	1.5505	3.1298		2.6115	1.5484	3.5079	3.0307	2.9785	2.1578	4.0915	2.1753	4.1728	1.0931	3.3382	1.0930	2.9165	2.1550	3.5246	2.1682
C6	3.4307	2.5768	3.2561	1.5484	2.6115		1.5443	4.1308	4.1918	2.6120	3.2970	3.4548	4.3077	2.1512	3.5125	2.1825	2.8130	1.0939	2.1639	1.0937	2.1525
C7	3.4307	3.2561	2.5768	2.6115	1.5484	1.5443		4.1918	4.1308	3.2970	2.6120	4.3077	3.4548	3.5125	2.1512	2.8130	2.1825	2.1639	1.0939	2.1525	1.0937
H8	1.0931	2.1676	2.1577	3.0307	3.5079	4.1308	4.1918		1.7561	3.0375	2.3648	2.3527	2.5648	3.7664	4.2952	2.8054	3.7621	4.6011	4.2845	4.9877	5.2393
H9	1.0931	2.1577	2.1676	3.5079	3.0307	4.1918	4.1308	1.7561		2.3648	3.0375	2.5648	2.3527	4.2952	3.7664	3.7621	2.8054	4.2845	4.6011	5.2393	4.9877
H10	2.1736	1.0926	3.0429	2.1578	2.9785	2.6120	3.2970	3.0375	2.3648		3.6964	1.7516	3.8548	2.6475	4.0169	3.0422	2.4739	2.3096	4.0771	3.6005	4.0022
H11	2.1736	3.0429	1.0926	2.9785	2.1578	3.2970	2.6120	2.3648	3.0375	3.6964		3.8548	1.7516	4.0169	2.6475	2.4739	3.0422	4.0771	2.3096	4.0022	3.6005
H12	2.1531	1.0929	3.5077	2.1753	4.0915	3.4548	4.3077	2.3527	2.5648	1.7516	3.8548		4.2923	2.3275	5.1476	2.6980	3.9154	3.5342	4.7545	4.2384	5.2230
H13	2.1531	3.5077	1.0929	4.0915	2.1753	4.3077	3.4548	2.5648	2.3527	3.8548	1.7516	4.2923		5.1476	2.3275	3.9154	2.6980	4.7545	3.5342	5.2230	4.2384
H14	3.4815	2.1635	4.0879	1.0931	4.1728	2.1512	3.5125	3.7664	4.2952	2.6475	4.0169	2.3275	5.1476		5.2189	1.7576	4.2680	2.5184	3.8054	2.3853	4.2923
H15	3.4815	4.0879	2.1635	4.1728	1.0931	3.5125	2.1512	4.2952	3.7664	4.0169	2.6475	5.1476	2.3275	5.2189		4.2680	1.7576	3.8054	2.5184	4.2923	2.3853
H16	2.7076	2.1869	2.8884	1.0930	3.3382	2.1825	2.8130	2.8054	3.7621	3.0422	2.4739	2.6980	3.9154	1.7576	4.2680		3.8401	3.0639	2.6991	2.5715	3.8240
H17	2.7076	2.8884	2.1869	3.3382	1.0930	2.8130	2.1825	3.7621	2.8054	2.4739	3.0422	3.9154	2.6980	4.2680	1.7576	3.8401		2.6991	3.0639	3.8240	2.5715
H18	3.7553	2.7171	3.7728	2.1550	2.9165	1.0939	2.1639	4.6011	4.2845	2.3096	4.0771	3.5342	4.7545	2.5184	3.8054	3.0639	2.6991		3.0566	1.7587	2.4328
H19	3.7553	3.7728	2.7171	2.9165	2.1550	2.1639	1.0939	4.2845	4.6011	4.0771	2.3096	4.7545	3.5342	3.8054	2.5184	2.6991	3.0639	3.0566		2.4328	1.7587
H20	4.4107	3.4992	4.1722	2.1682	3.5246	1.0937	2.1525	4.9877	5.2393	3.6005	4.0022	4.2384	5.2230	2.3853	4.2923	2.5715	3.8240	1.7587	2.4328		2.4683
H21	4.4107	4.1722	3.4992	3.5246	2.1682	2.1525	1.0937	5.2393	4.9877	4.0022	3.6005	5.2230	4.2384	4.2923	2.3853	3.8240	2.5715	2.4328	1.7587	2.4683

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.869	C1	C2	H10	109.490
C1	C2	H12	107.892	C1	C3	C5	114.869
C1	C3	H11	109.490	C1	C3	H13	107.892
C2	C1	C3	115.220	C2	C1	H8	108.989
C2	C1	H9	108.226	C2	C4	C6	112.509
C2	C4	H14	108.610	C2	C4	H16	110.441
C3	C1	H8	108.226	C3	C1	H9	108.989
C3	C5	C7	112.509	C3	C5	H15	108.610
C3	C5	H17	110.441	C4	C2	H10	108.196
C4	C2	H12	109.540	C4	C6	C7	115.221
C4	C6	H18	108.051	C4	C6	H20	109.086
C5	C3	H11	108.196	C5	C3	H13	109.540
C5	C7	C6	115.221	C5	C7	H19	108.051
C5	C7	H21	109.086	C6	C4	H14	107.807
C6	C4	H16	110.242	C6	C7	H19	109.016
C6	C7	H21	108.155	C7	C5	H15	107.807
C7	C5	H17	110.242	C7	C6	H18	109.016
C7	C6	H20	108.155	H8	C1	H9	106.884
H10	C2	H12	106.541	H11	C3	H13	106.541
H14	C4	H16	107.030	H15	C5	H17	107.030
H18	C6	H20	107.016	H19	C7	H21	107.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CISD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)