CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-274.353582
Energy at 298.15K	-274.370419
HF Energy	-273.293991
Nuclear repulsion energy	329.627760

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	2961	6.11
2	A	3110	2956	18.11
3	A	3100	2946	56.98
4	A	3070	2917	22.56
5	A	3061	2909	7.43
6	A	3057	2904	7.05
7	A	3053	2901	27.99
8	A	1524	1449	0.31
9	A	1509	1434	5.46
10	A	1501	1427	0.23
11	A	1499	1424	0.01
12	A	1414	1343	0.18
13	A	1411	1340	1.02
14	A	1384	1315	0.77
15	A	1328	1262	0.06
16	A	1318	1252	1.70
17	A	1242	1180	0.55
18	A	1228	1167	0.05
19	A	1152	1095	0.06
20	A	1063	1010	0.37
21	A	1047	995	0.01
22	A	975	927	1.47
23	A	866	822	0.13
24	A	854	811	1.36
25	A	756	719	0.01
26	A	507	482	0.10
27	A	402	382	0.00
28	A	305	290	0.00
29	A	171	163	0.00
30	B	3126	2971	98.34
31	B	3116	2961	73.46
32	B	3109	2954	46.07
33	B	3101	2946	9.30
34	B	3063	2911	40.74
35	B	3058	2906	35.52
36	B	3050	2899	21.99
37	B	1519	1443	19.58
38	B	1501	1427	7.46
39	B	1496	1422	0.73
40	B	1408	1338	1.01
41	B	1396	1326	0.04
42	B	1391	1322	0.79
43	B	1357	1290	0.18
44	B	1321	1256	1.01
45	B	1236	1174	0.56
46	B	1218	1157	0.93
47	B	1162	1104	0.41
48	B	1047	995	0.24
49	B	1035	984	0.62
50	B	973	924	2.28
51	B	880	837	0.29
52	B	828	787	2.49
53	B	742	705	1.23
54	B	495	471	0.21
55	B	332	316	0.02
56	B	270	257	0.04
57	B	143	136	0.03

Unscaled Zero Point Vibrational Energy (zpe) 44198.3 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 41997.2 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 MP2/6-311G**

A	B	C
0.10565	0.09501	0.05775

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.776
C2	0.737	1.070	0.956
C3	-0.737	-1.070	0.956
C4	0.000	1.559	-0.300
C5	0.000	-1.559	-0.300
C6	0.298	0.706	-1.540
C7	-0.298	-0.706	-1.540
H8	-0.728	0.490	2.434
H9	0.728	-0.490	2.434
H10	1.715	0.681	0.643
H11	-1.715	-0.681	0.643
H12	0.948	1.919	1.617
H13	-0.948	-1.919	1.617
H14	0.317	2.587	-0.517
H15	-0.317	-2.587	-0.517
H16	-1.082	1.601	-0.117
H17	1.082	-1.601	-0.117
H18	1.389	0.634	-1.644
H19	-1.389	-0.634	-1.644
H20	-0.065	1.229	-2.434
H21	0.065	-1.229	-2.434

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		1.5364	1.5364	2.5967	2.5967	3.4037	3.4037	1.0973	1.0973	2.1657	2.1657	2.1459	2.1459	3.4710	3.4710	2.7057	2.7057	3.7457	3.7457	4.3865	4.3865
C2	1.5364		2.5982	1.5366	3.0055	2.5605	3.2331	2.1610	2.1493	1.0974	3.0296	1.0965	3.4938	2.1555	4.0801	2.1785	2.8988	2.7156	3.7661	3.4874	4.1506
C3	1.5364	2.5982		3.0055	1.5366	3.2331	2.5605	2.1493	2.1610	3.0296	1.0974	3.4938	1.0965	4.0801	2.1555	2.8988	2.1785	3.7661	2.7156	4.1506	3.4874
C4	2.5967	1.5366	3.0055		3.1189	1.5347	2.5994	3.0252	3.4943	2.1451	2.9753	2.1687	4.0830	1.0965	4.1638	1.0985	3.3458	2.1432	2.9234	2.1605	3.5119
C5	2.5967	3.0055	1.5366	3.1189		2.5994	1.5347	3.4943	3.0252	2.9753	2.1451	4.0830	2.1687	4.1638	1.0965	3.3458	1.0985	2.9234	2.1432	3.5119	2.1605
C6	3.4037	2.5605	3.2331	1.5347	2.5994		1.5316	4.1106	4.1730	2.6029	3.2773	3.4442	4.2902	2.1416	3.5021	2.1751	2.8216	1.0989	2.1564	1.0975	2.1437
C7	3.4037	3.2331	2.5605	2.5994	1.5347	1.5316		4.1730	4.1106	3.2773	2.6029	4.2902	3.4442	3.5021	2.1416	2.8216	2.1751	2.1564	1.0989	2.1437	1.0975
H8	1.0973	2.1610	2.1493	3.0252	3.4943	4.1106	4.1730		1.7557	3.0358	2.3574	2.3490	2.5532	3.7678	4.2831	2.8056	3.7635	4.5977	4.2820	4.9688	5.2239
H9	1.0973	2.1493	2.1610	3.4943	3.0252	4.1730	4.1106	1.7557		2.3574	3.0358	2.5532	2.3490	4.2831	3.7678	3.7635	2.8056	4.2820	4.5977	5.2239	4.9688
H10	2.1657	1.0974	3.0296	2.1451	2.9753	2.6029	3.2773	3.0358	2.3574		3.6910	1.7515	3.8473	2.6321	4.0192	3.0412	2.4877	2.3105	4.0739	3.5967	3.9799
H11	2.1657	3.0296	1.0974	2.9753	2.1451	3.2773	2.6029	2.3574	3.0358	3.6910		3.8473	1.7515	4.0192	2.6321	2.4877	3.0412	4.0739	2.3105	3.9799	3.5967
H12	2.1459	1.0965	3.4938	2.1687	4.0830	3.4442	4.2902	2.3490	2.5532	1.7515	3.8473		4.2800	2.3231	5.1429	2.6891	3.9261	3.5328	4.7552	4.2326	5.2056
H13	2.1459	3.4938	1.0965	4.0830	2.1687	4.2902	3.4442	2.5532	2.3490	3.8473	1.7515	4.2800		5.1429	2.3231	3.9261	2.6891	4.7552	3.5328	5.2056	4.2326
H14	3.4710	2.1555	4.0801	1.0965	4.1638	2.1416	3.5021	3.7678	4.2831	2.6321	4.0192	2.3231	5.1429		5.2119	1.7575	4.2758	2.4969	3.8149	2.3805	4.2777
H15	3.4710	4.0801	2.1555	4.1638	1.0965	3.5021	2.1416	4.2831	3.7678	4.0192	2.6321	5.1429	2.3231	5.2119		4.2758	1.7575	3.8149	2.4969	4.2777	2.3805
H16	2.7057	2.1785	2.8988	1.0985	3.3458	2.1751	2.8216	2.8056	3.7635	3.0412	2.4877	2.6891	3.9261	1.7575	4.2758		3.8653	3.0619	2.7240	2.5576	3.8332
H17	2.7057	2.8988	2.1785	3.3458	1.0985	2.8216	2.1751	3.7635	2.8056	2.4877	3.0412	3.9261	2.6891	4.2758	1.7575	3.8653		2.7240	3.0619	3.8332	2.5576
H18	3.7457	2.7156	3.7661	2.1432	2.9234	1.0989	2.1564	4.5977	4.2820	2.3105	4.0739	3.5328	4.7552	2.4969	3.8149	3.0619	2.7240		3.0539	1.7587	2.4180
H19	3.7457	3.7661	2.7156	2.9234	2.1432	2.1564	1.0989	4.2820	4.5977	4.0739	2.3105	4.7552	3.5328	3.8149	2.4969	2.7240	3.0619	3.0539		2.4180	1.7587
H20	4.3865	3.4874	4.1506	2.1605	3.5119	1.0975	2.1437	4.9688	5.2239	3.5967	3.9799	4.2326	5.2056	2.3805	4.2777	2.5576	3.8332	1.7587	2.4180		2.4612
H21	4.3865	4.1506	3.4874	3.5119	2.1605	2.1437	1.0975	5.2239	4.9688	3.9799	3.5967	5.2056	4.2326	4.2777	2.3805	3.8332	2.5576	2.4180	1.7587	2.4612

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.343	C1	C2	H10	109.493
C1	C2	H12	108.013	C1	C3	C5	115.343
C1	C3	H11	109.493	C1	C3	H13	108.013
C2	C1	C3	115.458	C2	C1	H8	109.134
C2	C1	H9	108.233	C2	C4	C6	112.955
C2	C4	H14	108.737	C2	C4	H16	110.421
C3	C1	H8	108.233	C3	C1	H9	109.134
C3	C5	C7	112.955	C3	C5	H15	108.737
C3	C5	H17	110.421	C4	C2	H10	107.883
C4	C2	H12	109.769	C4	C6	C7	115.928
C4	C6	H18	107.784	C4	C6	H20	109.199
C5	C3	H11	107.883	C5	C3	H13	109.769
C5	C7	C6	115.928	C5	C7	H19	107.784
C5	C7	H21	109.199	C6	C4	H14	107.792
C6	C4	H16	110.282	C6	C7	H19	109.014
C6	C7	H21	108.111	C7	C5	H15	107.792
C7	C5	H17	110.282	C7	C6	H18	109.014
C7	C6	H20	108.111	H8	C1	H9	106.266
H10	C2	H12	105.938	H11	C3	H13	105.938
H14	C4	H16	106.392	H15	C5	H17	106.392
H18	C6	H20	106.403	H19	C7	H21	106.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)