CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-274.345552
Energy at 298.15K	-274.362454
HF Energy	-273.251088
Nuclear repulsion energy	329.318090

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	2953	5.15
2	A	3130	2947	21.95
3	A	3122	2939	74.44
4	A	3098	2917	20.12
5	A	3088	2907	10.75
6	A	3082	2902	10.62
7	A	3081	2900	18.46
8	A	1570	1478	0.13
9	A	1555	1464	2.51
10	A	1545	1454	0.01
11	A	1544	1453	0.14
12	A	1453	1368	0.34
13	A	1447	1362	1.63
14	A	1423	1339	3.90
15	A	1351	1272	0.03
16	A	1342	1264	1.59
17	A	1270	1195	0.69
18	A	1256	1183	0.19
19	A	1161	1093	0.03
20	A	1084	1020	0.14
21	A	1054	992	0.01
22	A	993	935	1.27
23	A	877	826	0.16
24	A	862	811	0.77
25	A	761	716	0.01
26	A	524	493	0.10
27	A	404	380	0.00
28	A	314	295	0.00
29	A	173	163	0.00
30	B	3146	2962	130.19
31	B	3136	2952	83.99
32	B	3129	2946	57.19
33	B	3120	2937	10.70
34	B	3089	2908	38.24
35	B	3086	2905	32.94
36	B	3077	2897	18.16
37	B	1563	1471	11.97
38	B	1547	1456	4.07
39	B	1541	1451	0.54
40	B	1445	1360	2.96
41	B	1438	1353	0.42
42	B	1430	1346	2.07
43	B	1396	1314	0.15
44	B	1345	1266	1.18
45	B	1265	1191	0.52
46	B	1242	1169	1.20
47	B	1176	1107	0.18
48	B	1062	1000	0.27
49	B	1047	985	0.34
50	B	993	935	1.75
51	B	893	841	0.22
52	B	839	790	1.36
53	B	757	712	0.78
54	B	503	473	0.07
55	B	339	319	0.01
56	B	277	260	0.02
57	B	136	128	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44856.4 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 42227.8 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 QCISD/6-31G**

A	B	C
0.10496	0.09507	0.05739

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.774
C2	0.724	1.085	0.961
C3	-0.724	-1.085	0.961
C4	0.000	1.566	-0.306
C5	0.000	-1.566	-0.306
C6	0.300	0.705	-1.540
C7	-0.300	-0.705	-1.540
H8	-0.733	0.475	2.433
H9	0.733	-0.475	2.433
H10	1.714	0.722	0.667
H11	-1.714	-0.722	0.667
H12	0.907	1.936	1.624
H13	-0.907	-1.936	1.624
H14	0.323	2.588	-0.526
H15	-0.323	-2.588	-0.526
H16	-1.081	1.619	-0.133
H17	1.081	-1.619	-0.133
H18	1.388	0.630	-1.644
H19	-1.388	-0.630	-1.644
H20	-0.056	1.225	-2.435
H21	0.056	-1.225	-2.435

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		1.5372	1.5372	2.6034	2.6034	3.4011	3.4011	1.0944	1.0944	2.1642	2.1642	2.1426	2.1426	3.4771	3.4771	2.7246	2.7246	3.7421	3.7421	4.3835	4.3835
C2	1.5372		2.6097	1.5365	3.0269	2.5653	3.2418	2.1591	2.1451	1.0947	3.0491	1.0936	3.4965	2.1517	4.0990	2.1767	2.9391	2.7265	3.7671	3.4872	4.1613
C3	1.5372	2.6097		3.0269	1.5365	3.2418	2.5653	2.1451	2.1591	3.0491	1.0947	3.4965	1.0936	4.0990	2.1517	2.9391	2.1767	3.7671	2.7265	4.1613	3.4872
C4	2.6034	1.5365	3.0269		3.1329	1.5348	2.6023	3.0377	3.4936	2.1440	3.0199	2.1642	4.1002	1.0937	4.1727	1.0956	3.3683	2.1433	2.9227	2.1569	3.5112
C5	2.6034	3.0269	1.5365	3.1329		2.6023	1.5348	3.4936	3.0377	3.0199	2.1440	4.1002	2.1642	4.1727	1.0937	3.3683	1.0956	2.9227	2.1433	3.5112	2.1569
C6	3.4011	2.5653	3.2418	1.5348	2.6023		1.5319	4.1113	4.1669	2.6212	3.3106	3.4492	4.2943	2.1388	3.5012	2.1730	2.8270	1.0959	2.1545	1.0944	2.1411
C7	3.4011	3.2418	2.5653	2.6023	1.5348	1.5319		4.1669	4.1113	3.3106	2.6212	4.2943	3.4492	3.5012	2.1388	2.8270	2.1730	2.1545	1.0959	2.1411	1.0944
H8	1.0944	2.1591	2.1451	3.0377	3.4936	4.1113	4.1669		1.7474	3.0278	2.3480	2.3398	2.5486	3.7859	4.2784	2.8302	3.7758	4.5980	4.2742	4.9712	5.2160
H9	1.0944	2.1451	2.1591	3.4936	3.0377	4.1669	4.1113	1.7474		2.3480	3.0278	2.5486	2.3398	4.2784	3.7859	3.7758	2.8302	4.2742	4.5980	5.2160	4.9712
H10	2.1642	1.0947	3.0491	2.1440	3.0199	2.6212	3.3106	3.0278	2.3480		3.7194	1.7441	3.8530	2.6153	4.0652	3.0419	2.5536	2.3352	4.0975	3.6064	4.0197
H11	2.1642	3.0491	1.0947	3.0199	2.1440	3.3106	2.6212	2.3480	3.0278	3.7194		3.8530	1.7441	4.0652	2.6153	2.5536	3.0419	4.0975	2.3352	4.0197	3.6064
H12	2.1426	1.0936	3.4965	2.1642	4.1002	3.4492	4.2943	2.3398	2.5486	1.7441	3.8530		4.2747	2.3218	5.1573	2.6712	3.9691	3.5520	4.7466	4.2319	5.2144
H13	2.1426	3.4965	1.0936	4.1002	2.1642	4.2943	3.4492	2.5486	2.3398	3.8530	1.7441	4.2747		5.1573	2.3218	3.9691	2.6712	4.7466	3.5520	5.2144	4.2319
H14	3.4771	2.1517	4.0990	1.0937	4.1727	2.1388	3.5012	3.7859	4.2784	2.6153	4.0652	2.3218	5.1573		5.2159	1.7501	4.2928	2.4933	3.8122	2.3757	4.2723
H15	3.4771	4.0990	2.1517	4.1727	1.0937	3.5012	2.1388	4.2784	3.7859	4.0652	2.6153	5.1573	2.3218	5.2159		4.2928	1.7501	3.8122	2.4933	4.2723	2.3757
H16	2.7246	2.1767	2.9391	1.0956	3.3683	2.1730	2.8270	2.8302	3.7758	3.0419	2.5536	2.6712	3.9691	1.7501	4.2928		3.8932	3.0587	2.7273	2.5504	3.8317
H17	2.7246	2.9391	2.1767	3.3683	1.0956	2.8270	2.1730	3.7758	2.8302	2.5536	3.0419	3.9691	2.6712	4.2928	1.7501	3.8932		2.7273	3.0587	3.8317	2.5504
H18	3.7421	2.7265	3.7671	2.1433	2.9227	1.0959	2.1545	4.5980	4.2742	2.3352	4.0975	3.5520	4.7466	2.4933	3.8122	3.0587	2.7273		3.0490	1.7509	2.4169
H19	3.7421	3.7671	2.7265	2.9227	2.1433	2.1545	1.0959	4.2742	4.5980	4.0975	2.3352	4.7466	3.5520	3.8122	2.4933	2.7273	3.0587	3.0490		2.4169	1.7509
H20	4.3835	3.4872	4.1613	2.1569	3.5112	1.0944	2.1411	4.9712	5.2160	3.6064	4.0197	4.2319	5.2144	2.3757	4.2723	2.5504	3.8317	1.7509	2.4169		2.4527
H21	4.3835	4.1613	3.4872	3.5112	2.1569	2.1411	1.0944	5.2160	4.9712	4.0197	3.6064	5.2144	4.2319	4.2723	2.3757	3.8317	2.5504	2.4169	1.7509	2.4527

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.779	C1	C2	H10	109.482
C1	C2	H12	107.872	C1	C3	C5	115.779
C1	C3	H11	109.482	C1	C3	H13	107.872
C2	C1	C3	116.175	C2	C1	H8	109.107
C2	C1	H9	108.019	C2	C4	C6	113.289
C2	C4	H14	108.620	C2	C4	H16	110.461
C3	C1	H8	108.019	C3	C1	H9	109.107
C3	C5	C7	113.289	C3	C5	H15	108.620
C3	C5	H17	110.461	C4	C2	H10	107.963
C4	C2	H12	109.594	C4	C6	C7	116.118
C4	C6	H18	107.955	C4	C6	H20	109.095
C5	C3	H11	107.963	C5	C3	H13	109.594
C5	C7	C6	116.118	C5	C7	H19	107.955
C5	C7	H21	109.095	C6	C4	H14	107.736
C6	C4	H16	110.286	C6	C7	H19	109.018
C6	C7	H21	108.070	C7	C5	H15	107.736
C7	C5	H17	110.286	C7	C6	H18	109.018
C7	C6	H20	108.070	H8	C1	H9	105.945
H10	C2	H12	105.692	H11	C3	H13	105.692
H14	C4	H16	106.145	H15	C5	H17	106.145
H18	C6	H20	106.142	H19	C7	H21	106.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

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

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)