CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-274.359309
Energy at 298.15K	-274.376136
HF Energy	-273.247202
Nuclear repulsion energy	327.591184

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3101	3.76
2	A	3093	3093	22.32
3	A	3087	3087	77.09
4	A	3061	3061	19.82
5	A	3050	3050	10.42
6	A	3043	3043	23.63
7	A	3043	3043	1.64
8	A	1510	1510	0.31
9	A	1495	1495	4.27
10	A	1485	1485	0.11
11	A	1482	1482	0.02
12	A	1419	1419	0.37
13	A	1417	1417	1.06
14	A	1388	1388	3.55
15	A	1321	1321	0.05
16	A	1310	1310	1.87
17	A	1241	1241	0.64
18	A	1227	1227	0.37
19	A	1152	1152	0.04
20	A	1058	1058	0.04
21	A	1047	1047	0.00
22	A	973	973	1.21
23	A	864	864	0.08
24	A	853	853	0.95
25	A	754	754	0.02
26	A	517	517	0.07
27	A	398	398	0.00
28	A	310	310	0.00
29	A	172	172	0.00
30	B	3109	3109	119.85
31	B	3099	3099	86.14
32	B	3093	3093	51.12
33	B	3083	3083	9.69
34	B	3051	3051	38.47
35	B	3048	3048	31.93
36	B	3039	3039	21.68
37	B	1502	1502	13.86
38	B	1488	1488	5.53
39	B	1481	1481	0.77
40	B	1412	1412	1.45
41	B	1404	1404	0.73
42	B	1396	1396	2.80
43	B	1359	1359	0.15
44	B	1313	1313	1.35
45	B	1240	1240	0.40
46	B	1212	1212	1.07
47	B	1167	1167	0.33
48	B	1045	1045	0.17
49	B	1033	1033	0.36
50	B	976	976	2.01
51	B	879	879	0.18
52	B	829	829	1.53
53	B	740	740	0.73
54	B	493	493	0.20
55	B	334	334	0.02
56	B	276	276	0.01
57	B	133	133	0.04

Unscaled Zero Point Vibrational Energy (zpe) 44049.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 44049.6 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 CCSD=FULL/cc-pVDZ

A	B	C
0.10391	0.09432	0.05690

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.779
C2	0.724	1.092	0.965
C3	-0.724	-1.092	0.965
C4	0.000	1.573	-0.308
C5	0.000	-1.573	-0.308
C6	0.301	0.707	-1.544
C7	-0.301	-0.707	-1.544
H8	-0.743	0.478	2.447
H9	0.743	-0.478	2.447
H10	1.728	0.730	0.669
H11	-1.728	-0.730	0.669
H12	0.905	1.951	1.637
H13	-0.905	-1.951	1.637
H14	0.330	2.605	-0.531
H15	-0.330	-2.605	-0.531
H16	-1.093	1.631	-0.134
H17	1.093	-1.631	-0.134
H18	1.403	0.631	-1.647
H19	-1.403	-0.631	-1.647
H20	-0.055	1.232	-2.451
H21	0.055	-1.232	-2.451

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		1.5423	1.5423	2.6135	2.6135	3.4112	3.4112	1.1069	1.1069	2.1796	2.1796	2.1552	2.1552	3.4975	3.4975	2.7415	2.7415	3.7556	3.7556	4.4060	4.4060
C2	1.5423		2.6197	1.5414	3.0405	2.5735	3.2529	2.1735	2.1583	1.1074	3.0686	1.1058	3.5158	2.1643	4.1245	2.1911	2.9593	2.7377	3.7829	3.5061	4.1848
C3	1.5423	2.6197		3.0405	1.5414	3.2529	2.5735	2.1583	2.1735	3.0686	1.1074	3.5158	1.1058	4.1245	2.1643	2.9593	2.1911	3.7829	2.7377	4.1848	3.5061
C4	2.6135	1.5414	3.0405		3.1464	1.5397	2.6111	3.0559	3.5134	2.1566	3.0400	2.1776	4.1254	1.1059	4.1969	1.1083	3.3902	2.1563	2.9355	2.1705	3.5306
C5	2.6135	3.0405	1.5414	3.1464		2.6111	1.5397	3.5134	3.0559	3.0400	2.1566	4.1254	2.1776	4.1969	1.1059	3.3902	1.1083	2.9355	2.1563	3.5306	2.1705
C6	3.4112	2.5735	3.2529	1.5397	2.6111		1.5366	4.1317	4.1863	2.6332	3.3285	3.4686	4.3170	2.1517	3.5200	2.1882	2.8429	1.1087	2.1685	1.1066	2.1544
C7	3.4112	3.2529	2.5735	2.6111	1.5397	1.5366		4.1863	4.1317	3.3285	2.6332	4.3170	3.4686	3.5200	2.1517	2.8429	2.1882	2.1685	1.1087	2.1544	1.1066
H8	1.1069	2.1735	2.1583	3.0559	3.5134	4.1317	4.1863		1.7660	3.0542	2.3640	2.3537	2.5652	3.8136	4.3058	2.8484	3.8049	4.6243	4.2921	5.0025	5.2482
H9	1.1069	2.1583	2.1735	3.5134	3.0559	4.1863	4.1317	1.7660		2.3640	3.0542	2.5652	2.3537	4.3058	3.8136	3.8049	2.8484	4.2921	4.6243	5.2482	5.0025
H10	2.1796	1.1074	3.0686	2.1566	3.0400	2.6332	3.3285	3.0542	2.3640		3.7512	1.7626	3.8796	2.6290	4.0978	3.0684	2.5732	2.3407	4.1247	3.6281	4.0469
H11	2.1796	3.0686	1.1074	3.0400	2.1566	3.3285	2.6332	2.3640	3.0542	3.7512		3.8796	1.7626	4.0978	2.6290	2.5732	3.0684	4.1247	2.3407	4.0469	3.6281
H12	2.1552	1.1058	3.5158	2.1776	4.1254	3.4686	4.3170	2.3537	2.5652	1.7626	3.8796		4.3009	2.3363	5.1941	2.6885	4.0005	3.5743	4.7719	4.2596	5.2498
H13	2.1552	3.5158	1.1058	4.1254	2.1776	4.3170	3.4686	2.5652	2.3537	3.8796	1.7626	4.3009		5.1941	2.3363	4.0005	2.6885	4.7719	3.5743	5.2498	4.2596
H14	3.4975	2.1643	4.1245	1.1059	4.1969	2.1517	3.5200	3.8136	4.3058	2.6290	4.0978	2.3363	5.1941		5.2512	1.7691	4.3226	2.5088	3.8358	2.3908	4.2990
H15	3.4975	4.1245	2.1643	4.1969	1.1059	3.5200	2.1517	4.3058	3.8136	4.0978	2.6290	5.1941	2.3363	5.2512		4.3226	1.7691	3.8358	2.5088	4.2990	2.3908
H16	2.7415	2.1911	2.9593	1.1083	3.3902	2.1882	2.8429	2.8484	3.8049	3.0684	2.5732	2.6885	4.0005	1.7691	4.3226		3.9272	3.0853	2.7388	2.5696	3.8581
H17	2.7415	2.9593	2.1911	3.3902	1.1083	2.8429	2.1882	3.8049	2.8484	2.5732	3.0684	4.0005	2.6885	4.3226	1.7691	3.9272		2.7388	3.0853	3.8581	2.5696
H18	3.7556	2.7377	3.7829	2.1563	2.9355	1.1087	2.1685	4.6243	4.2921	2.3407	4.1247	3.5743	4.7719	2.5088	3.8358	3.0853	2.7388		3.0756	1.7701	2.4353
H19	3.7556	3.7829	2.7377	2.9355	2.1563	2.1685	1.1087	4.2921	4.6243	4.1247	2.3407	4.7719	3.5743	3.8358	2.5088	2.7388	3.0853	3.0756		2.4353	1.7701
H20	4.4060	3.5061	4.1848	2.1705	3.5306	1.1066	2.1544	5.0025	5.2482	3.6281	4.0469	4.2596	5.2498	2.3908	4.2990	2.5696	3.8581	1.7701	2.4353		2.4669
H21	4.4060	4.1848	3.5061	3.5306	2.1705	2.1544	1.1066	5.2482	5.0025	4.0469	3.6281	5.2498	4.2596	4.2990	2.3908	3.8581	2.5696	2.4353	1.7701	2.4669

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.882	C1	C2	H10	109.596
C1	C2	H12	107.809	C1	C3	C5	115.882
C1	C3	H11	109.596	C1	C3	H13	107.809
C2	C1	C3	116.262	C2	C1	H8	109.150
C2	C1	H9	107.982	C2	C4	C6	113.284
C2	C4	H14	108.565	C2	C4	H16	110.502
C3	C1	H8	107.982	C3	C1	H9	109.150
C3	C5	C7	113.284	C3	C5	H15	108.565
C3	C5	H17	110.502	C4	C2	H10	107.894
C4	C2	H12	109.598	C4	C6	C7	116.160
C4	C6	H18	107.910	C4	C6	H20	109.113
C5	C3	H11	107.894	C5	C3	H13	109.598
C5	C7	C6	116.160	C5	C7	H19	107.910
C5	C7	H21	109.113	C6	C4	H14	107.712
C6	C4	H16	110.393	C6	C7	H19	109.049
C6	C7	H21	108.083	C7	C5	H15	107.712
C7	C5	H17	110.393	C7	C6	H18	109.049
C7	C6	H20	108.083	H8	C1	H9	105.827
H10	C2	H12	105.582	H11	C3	H13	105.582
H14	C4	H16	106.072	H15	C5	H17	106.072
H18	C6	H20	106.073	H19	C7	H21	106.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)