CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-47.428051
Energy at 298.15K	-47.444822
HF Energy	-46.561926
Nuclear repulsion energy	183.163874

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	2982	1.86
2	A	3137	2979	20.62
3	A	3125	2967	48.09
4	A	3085	2929	29.53
5	A	3075	2920	37.39
6	A	3070	2915	24.19
7	A	3067	2912	14.37
8	A	1542	1464	0.19
9	A	1524	1447	4.71
10	A	1517	1440	0.79
11	A	1511	1435	0.08
12	A	1431	1359	0.39
13	A	1428	1355	0.34
14	A	1398	1327	0.85
15	A	1337	1270	0.16
16	A	1325	1258	1.92
17	A	1252	1188	0.50
18	A	1239	1176	0.09
19	A	1155	1096	0.07
20	A	1070	1016	0.82
21	A	1050	997	0.01
22	A	973	924	2.21
23	A	865	822	0.08
24	A	851	808	2.43
25	A	752	714	0.02
26	A	512	486	0.13
27	A	403	383	0.00
28	A	306	291	0.00
29	A	175	166	0.00
30	B	3152	2992	146.33
31	B	3142	2983	73.66
32	B	3134	2975	52.36
33	B	3124	2966	7.98
34	B	3077	2921	57.75
35	B	3074	2919	59.56
36	B	3062	2907	24.70
37	B	1535	1457	21.20
38	B	1519	1443	7.60
39	B	1510	1433	1.45
40	B	1421	1349	0.26
41	B	1410	1338	0.17
42	B	1403	1332	0.72
43	B	1363	1294	0.07
44	B	1329	1262	1.43
45	B	1250	1186	1.00
46	B	1221	1159	1.19
47	B	1166	1107	0.51
48	B	1051	998	0.51
49	B	1037	984	1.18
50	B	974	925	3.27
51	B	873	828	0.71
52	B	821	779	5.25
53	B	741	703	2.49
54	B	496	471	0.41
55	B	331	315	0.04
56	B	268	255	0.14
57	B	143	135	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44469.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 42219.5 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/CEP-31G*

A	B	C
0.10378	0.09317	0.05668

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.794
C2	0.746	1.079	0.965
C3	-0.746	-1.079	0.965
C4	0.000	1.572	-0.303
C5	0.000	-1.572	-0.303
C6	0.303	0.712	-1.556
C7	-0.303	-0.712	-1.556
H8	-0.735	0.498	2.456
H9	0.735	-0.498	2.456
H10	1.735	0.691	0.656
H11	-1.735	-0.691	0.656
H12	0.946	1.939	1.633
H13	-0.946	-1.939	1.633
H14	0.328	2.607	-0.523
H15	-0.328	-2.607	-0.523
H16	-1.091	1.618	-0.119
H17	1.091	-1.618	-0.119
H18	1.403	0.638	-1.664
H19	-1.403	-0.638	-1.664
H20	-0.071	1.243	-2.454
H21	0.071	-1.243	-2.454

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		1.5516	1.5516	2.6208	2.6208	3.4379	3.4379	1.1077	1.1077	2.1871	2.1871	2.1631	2.1631	3.5027	3.5027	2.7329	2.7329	3.7853	3.7853	4.4268	4.4268
C2	1.5516		2.6228	1.5512	3.0315	2.5852	3.2646	2.1809	2.1704	1.1065	3.0631	1.1074	3.5232	2.1726	4.1168	2.1999	2.9268	2.7447	3.8039	3.5188	4.1872
C3	1.5516	2.6228		3.0315	1.5512	3.2646	2.5852	2.1704	2.1809	3.0631	1.1065	3.5232	1.1074	4.1168	2.1726	2.9268	2.1999	3.8039	2.7447	4.1872	3.5188
C4	2.6208	1.5512	3.0315		3.1441	1.5496	2.6224	3.0513	3.5269	2.1694	3.0088	2.1856	4.1193	1.1074	4.1973	1.1075	3.3764	2.1662	2.9499	2.1775	3.5433
C5	2.6208	3.0315	1.5512	3.1441		2.6224	1.5496	3.5269	3.0513	3.0088	2.1694	4.1193	2.1856	4.1973	1.1074	3.3764	1.1075	2.9499	2.1662	3.5433	2.1775
C6	3.4379	2.5852	3.2646	1.5496	2.6224		1.5469	4.1499	4.2129	2.6353	3.3186	3.4767	4.3304	2.1584	3.5324	2.1971	2.8482	1.1081	2.1775	1.1084	2.1634
C7	3.4379	3.2646	2.5852	2.6224	1.5496	1.5469		4.2129	4.1499	3.3186	2.6353	4.3304	3.4767	3.5324	2.1584	2.8482	2.1971	2.1775	1.1081	2.1634	1.1084
H8	1.1077	2.1809	2.1704	3.0513	3.5269	4.1499	4.2129		1.7752	3.0629	2.3781	2.3623	2.5803	3.8020	4.3216	2.8315	3.8007	4.6439	4.3254	5.0113	5.2720
H9	1.1077	2.1704	2.1809	3.5269	3.0513	4.2129	4.1499	1.7752		2.3781	3.0629	2.5803	2.3623	4.3216	3.8020	3.8007	2.8315	4.3254	4.6439	5.2720	5.0113
H10	2.1871	1.1065	3.0631	2.1694	3.0088	2.6353	3.3186	3.0629	2.3781		3.7355	1.7704	3.8805	2.6527	4.0649	3.0738	2.5195	2.3438	4.1223	3.6386	4.0229
H11	2.1871	3.0631	1.1065	3.0088	2.1694	3.3186	2.6353	2.3781	3.0629	3.7355		3.8805	1.7704	4.0649	2.6527	2.5195	3.0738	4.1223	2.3438	4.0229	3.6386
H12	2.1631	1.1074	3.5232	2.1856	4.1193	3.4767	4.3304	2.3623	2.5803	1.7704	3.8805		4.3142	2.3396	5.1895	2.7060	3.9676	3.5734	4.7980	4.2689	5.2528
H13	2.1631	3.5232	1.1074	4.1193	2.1856	4.3304	3.4767	2.5803	2.3623	3.8805	1.7704	4.3142		5.1895	2.3396	3.9676	2.7060	4.7980	3.5734	5.2528	4.2689
H14	3.5027	2.1726	4.1168	1.1074	4.1973	2.1584	3.5324	3.8020	4.3216	2.6527	4.0649	2.3396	5.1895		5.2545	1.7764	4.3117	2.5166	3.8503	2.3982	4.3144
H15	3.5027	4.1168	2.1726	4.1973	1.1074	3.5324	2.1584	4.3216	3.8020	4.0649	2.6527	5.1895	2.3396	5.2545		4.3117	1.7764	3.8503	2.5166	4.3144	2.3982
H16	2.7329	2.1999	2.9268	1.1075	3.3764	2.1971	2.8482	2.8315	3.8007	3.0738	2.5195	2.7060	3.9676	1.7764	4.3117		3.9029	3.0929	2.7511	2.5756	3.8709
H17	2.7329	2.9268	2.1999	3.3764	1.1075	2.8482	2.1971	3.8007	2.8315	2.5195	3.0738	3.9676	2.7060	4.3117	1.7764	3.9029		2.7511	3.0929	3.8709	2.5756
H18	3.7853	2.7447	3.8039	2.1662	2.9499	1.1081	2.1775	4.6439	4.3254	2.3438	4.1223	3.5734	4.7980	2.5166	3.8503	3.0929	2.7511		3.0821	1.7786	2.4362
H19	3.7853	3.8039	2.7447	2.9499	2.1662	2.1775	1.1081	4.3254	4.6439	4.1223	2.3438	4.7980	3.5734	3.8503	2.5166	2.7511	3.0929	3.0821		2.4362	1.7786
H20	4.4268	3.5188	4.1872	2.1775	3.5433	1.1084	2.1634	5.0113	5.2720	3.6386	4.0229	4.2689	5.2528	2.3982	4.3144	2.5756	3.8709	1.7786	2.4362		2.4891
H21	4.4268	4.1872	3.5188	3.5433	2.1775	2.1634	1.1084	5.2720	5.0113	4.0229	3.6386	5.2528	4.2689	4.3144	2.3982	3.8709	2.5756	2.4362	1.7786	2.4891

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.268	C1	C2	H10	109.590
C1	C2	H12	107.703	C1	C3	C5	115.268
C1	C3	H11	109.590	C1	C3	H13	107.703
C2	C1	C3	115.381	C2	C1	H8	109.050
C2	C1	H9	108.245	C2	C4	C6	112.969
C2	C4	H14	108.453	C2	C4	H16	110.565
C3	C1	H8	108.245	C3	C1	H9	109.050
C3	C5	C7	112.969	C3	C5	H15	108.453
C3	C5	H17	110.565	C4	C2	H10	108.260
C4	C2	H12	109.455	C4	C6	C7	115.752
C4	C6	H18	108.040	C4	C6	H20	108.887
C5	C3	H11	108.260	C5	C3	H13	109.455
C5	C7	C6	115.752	C5	C7	H19	108.040
C5	C7	H21	108.887	C6	C4	H14	107.484
C6	C4	H16	110.456	C6	C7	H19	109.086
C6	C7	H21	107.990	C7	C5	H15	107.484
C7	C5	H17	110.456	C7	C6	H18	109.086
C7	C6	H20	107.990	H8	C1	H9	106.516
H10	C2	H12	106.191	H11	C3	H13	106.191
H14	C4	H16	106.646	H15	C5	H17	106.646
H18	C6	H20	106.731	H19	C7	H21	106.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)