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	-273.696863
Energy at 298.15K	-273.713946
HF Energy	-273.115881
Nuclear repulsion energy	327.660136

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	3146	2943	4.13
2	A	3139	2935	19.73
3	A	3130	2928	94.61
4	A	3114	2912	23.95
5	A	3100	2900	11.45
6	A	3093	2893	10.37
7	A	3092	2892	15.04
8	A	1618	1514	0.33
9	A	1604	1500	4.66
10	A	1601	1497	0.04
11	A	1597	1494	0.77
12	A	1490	1394	0.69
13	A	1485	1389	0.65
14	A	1459	1364	0.02
15	A	1388	1298	0.36
16	A	1382	1293	1.13
17	A	1312	1227	0.42
18	A	1297	1213	0.02
19	A	1191	1114	0.01
20	A	1124	1051	0.82
21	A	1071	1002	0.09
22	A	1027	960	1.83
23	A	909	850	0.70
24	A	868	812	1.03
25	A	767	718	0.00
26	A	545	510	0.17
27	A	412	385	0.00
28	A	324	303	0.00
29	A	176	165	0.00
30	B	3157	2953	159.63
31	B	3144	2941	80.20
32	B	3137	2934	78.00
33	B	3125	2923	13.17
34	B	3100	2899	27.49
35	B	3099	2898	33.10
36	B	3088	2888	20.30
37	B	1618	1513	18.51
38	B	1598	1495	6.69
39	B	1596	1492	0.98
40	B	1497	1400	1.38
41	B	1478	1383	0.04
42	B	1463	1368	0.00
43	B	1460	1366	0.31
44	B	1383	1294	0.66
45	B	1302	1218	0.85
46	B	1286	1203	1.23
47	B	1207	1128	0.04
48	B	1102	1030	0.65
49	B	1067	998	0.39
50	B	1026	960	2.79
51	B	919	860	0.73
52	B	855	799	2.36
53	B	788	737	1.43
54	B	520	486	0.32
55	B	353	330	0.04
56	B	283	264	0.08
57	B	133	125	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45624.0 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 42667.6 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
0.10396	0.09392	0.05674

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	1.786
C2	0.729	1.092	0.967
C3	-0.729	-1.092	0.967
C4	0.000	1.573	-0.308
C5	0.000	-1.573	-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	0.675
H11	-1.721	-0.727	0.675
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	1.619	-0.134
H17	1.082	-1.619	-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		1.5468	1.5468	2.6189	2.6189	3.4246	3.4246	1.0963	1.0963	2.1736	2.1736	2.1524	2.1524	3.4931	3.4931	2.7349	2.7349	3.7634	3.7634	4.4077	4.4077
C2	1.5468		2.6254	1.5459	3.0431	2.5827	3.2633	2.1683	2.1551	1.0963	3.0653	1.0955	3.5131	2.1613	4.1168	2.1846	2.9476	2.7422	3.7864	3.5045	4.1843
C3	1.5468	2.6254		3.0431	1.5459	3.2633	2.5827	2.1551	2.1683	3.0653	1.0963	3.5131	1.0955	4.1168	2.1613	2.9476	2.1846	3.7864	2.7422	4.1843	3.5045
C4	2.6189	1.5459	3.0431		3.1470	1.5447	2.6163	3.0523	3.5103	2.1546	3.0365	2.1720	4.1186	1.0957	4.1899	1.0970	3.3758	2.1543	2.9341	2.1659	3.5279
C5	2.6189	3.0431	1.5459	3.1470		2.6163	1.5447	3.5103	3.0523	3.0365	2.1546	4.1186	2.1720	4.1899	1.0957	3.3758	1.0970	2.9341	2.1543	3.5279	2.1659
C6	3.4246	2.5827	3.2633	1.5447	2.6163		1.5416	4.1348	4.1902	2.6386	3.3338	3.4663	4.3163	2.1498	3.5175	2.1813	2.8342	1.0976	2.1643	1.0963	2.1517
C7	3.4246	3.2633	2.5827	2.6163	1.5447	1.5416		4.1902	4.1348	3.3338	2.6386	4.3163	3.4663	3.5175	2.1498	2.8342	2.1813	2.1643	1.0976	2.1517	1.0963
H8	1.0963	2.1683	2.1551	3.0523	3.5103	4.1348	4.1902		1.7523	3.0371	2.3574	2.3484	2.5621	3.7997	4.2970	2.8416	3.7879	4.6197	4.2954	4.9953	5.2402
H9	1.0963	2.1551	2.1683	3.5103	3.0523	4.1902	4.1348	1.7523		2.3574	3.0371	2.5621	2.3484	4.2970	3.7997	3.7879	2.8416	4.2954	4.6197	5.2402	4.9953
H10	2.1736	1.0963	3.0653	2.1546	3.0365	2.6386	3.3338	3.0371	2.3574		3.7364	1.7487	3.8685	2.6286	4.0825	3.0507	2.5632	2.3523	4.1184	3.6245	4.0450
H11	2.1736	3.0653	1.0963	3.0365	2.1546	3.3338	2.6386	2.3574	3.0371	3.7364		3.8685	1.7487	4.0825	2.6286	2.5632	3.0507	4.1184	2.3523	4.0450	3.6245
H12	2.1524	1.0955	3.5131	2.1720	4.1186	3.4663	4.3163	2.3484	2.5621	1.7487	3.8685		4.2935	2.3292	5.1774	2.6792	3.9815	3.5698	4.7654	4.2480	5.2386
H13	2.1524	3.5131	1.0955	4.1186	2.1720	4.3163	3.4663	2.5621	2.3484	3.8685	1.7487	4.2935		5.1774	2.3292	3.9815	2.6792	4.7654	3.5698	5.2386	4.2480
H14	3.4931	2.1613	4.1168	1.0957	4.1899	2.1498	3.5175	3.7997	4.2970	2.6286	4.0825	2.3292	5.1774		5.2361	1.7539	4.3044	2.5092	3.8246	2.3850	4.2928
H15	3.4931	4.1168	2.1613	4.1899	1.0957	3.5175	2.1498	4.2970	3.7997	4.0825	2.6286	5.1774	2.3292	5.2361		4.3044	1.7539	3.8246	2.5092	4.2928	2.3850
H16	2.7349	2.1846	2.9476	1.0970	3.3758	2.1813	2.8342	2.8416	3.7879	3.0507	2.5632	2.6792	3.9815	1.7539	4.3044		3.8955	3.0683	2.7323	2.5603	3.8423
H17	2.7349	2.9476	2.1846	3.3758	1.0970	2.8342	2.1813	3.7879	2.8416	2.5632	3.0507	3.9815	2.6792	4.3044	1.7539	3.8955		2.7323	3.0683	3.8423	2.5603
H18	3.7634	2.7422	3.7864	2.1543	2.9341	1.0976	2.1643	4.6197	4.2954	2.3523	4.1184	3.5698	4.7654	2.5092	3.8246	3.0683	2.7323		3.0594	1.7557	2.4285
H19	3.7634	3.7864	2.7422	2.9341	2.1543	2.1643	1.0976	4.2954	4.6197	4.1184	2.3523	4.7654	3.5698	3.8246	2.5092	2.7323	3.0683	3.0594		2.4285	1.7557
H20	4.4077	3.5045	4.1843	2.1659	3.5279	1.0963	2.1517	4.9953	5.2402	3.6245	4.0450	4.2480	5.2386	2.3850	4.2928	2.5603	3.8423	1.7557	2.4285		2.4664
H21	4.4077	4.1843	3.5045	3.5279	2.1659	2.1517	1.0963	5.2402	4.9953	4.0450	3.6245	5.2386	4.2480	4.2928	2.3850	3.8423	2.5603	2.4285	1.7557	2.4664

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.728	C1	C2	H10	109.460
C1	C2	H12	107.866	C1	C3	C5	115.728
C1	C3	H11	109.460	C1	C3	H13	107.866
C2	C1	C3	116.123	C2	C1	H8	109.047
C2	C1	H9	108.034	C2	C4	C6	113.369
C2	C4	H14	108.614	C2	C4	H16	110.349
C3	C1	H8	108.034	C3	C1	H9	109.047
C3	C5	C7	113.369	C3	C5	H15	108.614
C3	C5	H17	110.349	C4	C2	H10	108.055
C4	C2	H12	109.449	C4	C6	C7	115.930
C4	C6	H18	108.035	C4	C6	H20	109.010
C5	C3	H11	108.055	C5	C3	H13	109.449
C5	C7	C6	115.930	C5	C7	H19	108.035
C5	C7	H21	109.010	C6	C4	H14	107.805
C6	C4	H16	110.168	C6	C7	H19	109.022
C6	C7	H21	108.126	C7	C5	H15	107.805
C7	C5	H17	110.168	C7	C6	H18	109.022
C7	C6	H20	108.126	H8	C1	H9	106.109
H10	C2	H12	105.843	H11	C3	H13	105.843
H14	C4	H16	106.242	H15	C5	H17	106.242
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: 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)