CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-270.413919
Energy at 298.15K	-270.430518
HF Energy	-270.044368
Nuclear repulsion energy	323.840459

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 MP2/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3511	3061	0.86
2	A	3508	3059	2.20
3	A	3502	3053	4.20
4	A	3402	2966	1.78
5	A	3398	2963	9.28
6	A	3395	2960	0.32
7	A	3394	2959	6.58
8	A	1742	1519	0.01
9	A	1731	1509	0.09
10	A	1722	1501	0.01
11	A	1716	1497	0.00
12	A	1596	1391	2.20
13	A	1587	1384	0.08
14	A	1556	1356	21.40
15	A	1459	1272	0.71
16	A	1445	1259	2.03
17	A	1370	1194	1.11
18	A	1360	1185	0.38
19	A	1244	1084	0.01
20	A	1176	1025	0.10
21	A	1137	991	0.00
22	A	1070	933	1.09
23	A	952	830	0.21
24	A	931	812	1.18
25	A	814	709	0.00
26	A	559	488	0.18
27	A	406	354	0.00
28	A	320	279	0.01
29	A	173	151	0.01
30	B	3515	3065	19.70
31	B	3511	3061	4.63
32	B	3506	3057	5.88
33	B	3503	3054	2.29
34	B	3400	2964	13.39
35	B	3398	2963	9.34
36	B	3392	2958	6.52
37	B	1732	1510	0.33
38	B	1725	1504	0.19
39	B	1716	1496	0.53
40	B	1584	1381	0.75
41	B	1574	1372	12.73
42	B	1563	1363	8.85
43	B	1518	1323	0.03
44	B	1445	1260	0.98
45	B	1371	1195	0.62
46	B	1347	1174	1.27
47	B	1264	1102	0.08
48	B	1159	1010	0.31
49	B	1132	987	0.20
50	B	1072	935	2.48
51	B	966	842	0.64
52	B	904	789	1.96
53	B	818	714	1.14
54	B	521	454	0.58
55	B	357	311	0.05
56	B	285	249	0.18
57	B	120	105	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49286.0 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 42972.5 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 MP2/STO-3G

A	B	C
0.10164	0.09161	0.05549

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.809
C2	0.744	1.103	0.979
C3	-0.744	-1.103	0.979
C4	0.000	1.589	-0.313
C5	0.000	-1.589	-0.313
C6	0.320	0.713	-1.570
C7	-0.320	-0.713	-1.570
H8	-0.743	0.486	2.470
H9	0.743	-0.486	2.470
H10	1.744	0.729	0.686
H11	-1.744	-0.729	0.686
H12	0.915	1.969	1.646
H13	-0.915	-1.969	1.646
H14	0.325	2.625	-0.532
H15	-0.325	-2.625	-0.532
H16	-1.092	1.625	-0.138
H17	1.092	-1.625	-0.138
H18	1.419	0.618	-1.660
H19	-1.419	-0.618	-1.660
H20	-0.032	1.247	-2.474
H21	0.032	-1.247	-2.474

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		1.5682	1.5682	2.6509	2.6509	3.4684	3.4684	1.1069	1.1069	2.1985	2.1985	2.1772	2.1772	3.5321	3.5321	2.7614	2.7614	3.7992	3.7992	4.4614	4.4614
C2	1.5682		2.6605	1.5677	3.0770	2.6129	3.3054	2.1945	2.1793	1.1063	3.1035	1.1069	3.5542	2.1852	4.1614	2.2119	2.9676	2.7668	3.8217	3.5422	4.2366
C3	1.5682	2.6605		3.0770	1.5677	3.3054	2.6129	2.1793	2.1945	3.1035	1.1063	3.5542	1.1069	4.1614	2.1852	2.9676	2.2119	3.8217	2.7668	4.2366	3.5422
C4	2.6509	1.5677	3.0770		3.1789	1.5658	2.6432	3.0842	3.5501	2.1859	3.0684	2.1947	4.1635	1.1070	4.2324	1.1065	3.3990	2.1853	2.9503	2.1892	3.5663
C5	2.6509	3.0770	1.5677	3.1789		2.6432	1.5658	3.5501	3.0842	3.0684	2.1859	4.1635	2.1947	4.2324	1.1070	3.3990	1.1065	2.9503	2.1853	3.5663	2.1892
C6	3.4684	2.6129	3.3054	1.5658	2.6432		1.5636	4.1839	4.2357	2.6680	3.3811	3.5034	4.3661	2.1750	3.5546	2.2078	2.8480	1.1071	2.1923	1.1074	2.1776
C7	3.4684	3.3054	2.6129	2.6432	1.5658	1.5636		4.2357	4.1839	3.3811	2.6680	4.3661	3.5034	3.5546	2.1750	2.8480	2.2078	2.1923	1.1071	2.1776	1.1074
H8	1.1069	2.1945	2.1793	3.0842	3.5501	4.1839	4.2357		1.7756	3.0700	2.3795	2.3718	2.5955	3.8376	4.3436	2.8676	3.8246	4.6642	4.3289	5.0530	5.2965
H9	1.1069	2.1793	2.1945	3.5501	3.0842	4.2357	4.1839	1.7756		2.3795	3.0700	2.5955	2.3718	4.3436	3.8376	3.8246	2.8676	4.3289	4.6642	5.2965	5.0530
H10	2.1985	1.1063	3.1035	2.1859	3.0684	2.6680	3.3811	3.0700	2.3795		3.7804	1.7734	3.9077	2.6628	4.1247	3.0862	2.5780	2.3716	4.1627	3.6622	4.1017
H11	2.1985	3.1035	1.1063	3.0684	2.1859	3.3811	2.6680	2.3795	3.0700	3.7804		3.9077	1.7734	4.1247	2.6628	2.5780	3.0862	4.1627	2.3716	4.1017	3.6622
H12	2.1772	1.1069	3.5542	2.1947	4.1635	3.5034	4.3661	2.3718	2.5955	1.7734	3.9077		4.3422	2.3501	5.2328	2.7076	4.0161	3.6073	4.8035	4.2892	5.3007
H13	2.1772	3.5542	1.1069	4.1635	2.1947	4.3661	3.5034	2.5955	2.3718	3.9077	1.7734	4.3422		5.2328	2.3501	4.0161	2.7076	4.8035	3.6073	5.3007	4.2892
H14	3.5321	2.1852	4.1614	1.1070	4.2324	2.1750	3.5546	3.8376	4.3436	2.6628	4.1247	2.3501	5.2328		5.2894	1.7785	4.3360	2.5492	3.8510	2.4081	4.3411
H15	3.5321	4.1614	2.1852	4.2324	1.1070	3.5546	2.1750	4.3436	3.8376	4.1247	2.6628	5.2328	2.3501	5.2894		4.3360	1.7785	3.8510	2.5492	4.3411	2.4081
H16	2.7614	2.2119	2.9676	1.1065	3.3990	2.2078	2.8480	2.8676	3.8246	3.0862	2.5780	2.7076	4.0161	1.7785	4.3360		3.9152	3.1044	2.7299	2.5930	3.8684
H17	2.7614	2.9676	2.2119	3.3990	1.1065	2.8480	2.2078	3.8246	2.8676	2.5780	3.0862	4.0161	2.7076	4.3360	1.7785	3.9152		2.7299	3.1044	3.8684	2.5930
H18	3.7992	2.7668	3.8217	2.1853	2.9503	1.1071	2.1923	4.6642	4.3289	2.3716	4.1627	3.6073	4.8035	2.5492	3.8510	3.1044	2.7299		3.0961	1.7789	2.4624
H19	3.7992	3.8217	2.7668	2.9503	2.1853	2.1923	1.1071	4.3289	4.6642	4.1627	2.3716	4.8035	3.6073	3.8510	2.5492	2.7299	3.1044	3.0961		2.4624	1.7789
H20	4.4614	3.5422	4.2366	2.1892	3.5663	1.1074	2.1776	5.0530	5.2965	3.6622	4.1017	4.2892	5.3007	2.4081	4.3411	2.5930	3.8684	1.7789	2.4624		2.4940
H21	4.4614	4.2366	3.5422	3.5663	2.1892	2.1776	1.1074	5.2965	5.0530	4.1017	3.6622	5.3007	4.2892	4.3411	2.4081	3.8684	2.5930	2.4624	1.7789	2.4940

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.417	C1	C2	H10	109.363
C1	C2	H12	107.704	C1	C3	C5	115.417
C1	C3	H11	109.363	C1	C3	H13	107.704
C2	C1	C3	116.044	C2	C1	H8	109.021
C2	C1	H9	107.860	C2	C4	C6	112.992
C2	C4	H14	108.336	C2	C4	H16	110.420
C3	C1	H8	107.860	C3	C1	H9	109.021
C3	C5	C7	112.992	C3	C5	H15	108.336
C3	C5	H17	110.420	C4	C2	H10	108.425
C4	C2	H12	109.068	C4	C6	C7	115.266
C4	C6	H18	108.467	C4	C6	H20	108.749
C5	C3	H11	108.425	C5	C3	H13	109.068
C5	C7	C6	115.266	C5	C7	H19	108.467
C5	C7	H21	108.749	C6	C4	H14	107.695
C6	C4	H16	110.235	C6	C7	H19	109.146
C6	C7	H21	108.006	C7	C5	H15	107.695
C7	C5	H17	110.235	C7	C6	H18	109.146
C7	C6	H20	108.006	H8	C1	H9	106.652
H10	C2	H12	106.504	H11	C3	H13	106.504
H14	C4	H16	106.922	H15	C5	H17	106.922
H18	C6	H20	106.895	H19	C7	H21	106.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/STO-3G

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: MP2/STO-3G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)