CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-274.564659
Energy at 298.15K	-274.556418
HF Energy	-273.230359
Nuclear repulsion energy	329.284430

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3044	6.28
2	A	3220	3034	51.94
3	A	3214	3029	116.59
4	A	3202	3017	24.51
5	A	3187	3003	4.46
6	A	3181	2997	22.29
7	A	3180	2996	0.50
8	A	1664	1567	0.15
9	A	1648	1553	2.52
10	A	1636	1542	0.05
11	A	1633	1539	0.06
12	A	1551	1461	0.54
13	A	1541	1452	1.37
14	A	1520	1432	4.63
15	A	1436	1353	0.14
16	A	1426	1343	1.93
17	A	1349	1271	0.73
18	A	1336	1258	0.39
19	A	1201	1132	0.00
20	A	1146	1079	0.16
21	A	1089	1026	0.01
22	A	1049	988	1.40
23	A	926	873	0.44
24	A	886	835	0.70
25	A	782	736	0.01
26	A	559	527	0.08
27	A	418	394	0.00
28	A	331	312	0.00
29	A	179	169	0.00
30	B	3241	3054	209.92
31	B	3227	3041	147.68
32	B	3221	3035	82.88
33	B	3208	3022	12.42
34	B	3189	3004	25.57
35	B	3185	3000	24.45
36	B	3177	2993	19.85
37	B	1654	1558	11.34
38	B	1641	1546	4.09
39	B	1632	1538	0.73
40	B	1540	1451	2.55
41	B	1537	1448	1.28
42	B	1526	1438	2.28
43	B	1492	1406	0.13
44	B	1427	1344	1.20
45	B	1349	1271	0.83
46	B	1317	1241	1.56
47	B	1222	1151	0.04
48	B	1121	1056	0.42
49	B	1084	1022	0.31
50	B	1052	991	2.45
51	B	939	885	0.34
52	B	872	822	1.43
53	B	801	755	0.83
54	B	529	498	0.15
55	B	356	335	0.02
56	B	295	278	0.01
57	B	129	121	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46839.7 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 44132.4 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=FULL/6-31G*

A	B	C
0.10577	0.09551	0.05785

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.769
C2	0.728	1.075	0.956
C3	-0.728	-1.075	0.956
C4	0.000	1.558	-0.302
C5	0.000	-1.558	-0.302
C6	0.298	0.703	-1.535
C7	-0.298	-0.703	-1.535
H8	-0.731	0.482	2.431
H9	0.731	-0.482	2.431
H10	1.715	0.702	0.654
H11	-1.715	-0.702	0.654
H12	0.925	1.926	1.619
H13	-0.925	-1.926	1.619
H14	0.319	2.585	-0.522
H15	-0.319	-2.585	-0.522
H16	-1.083	1.609	-0.125
H17	1.083	-1.609	-0.125
H18	1.389	0.629	-1.640
H19	-1.389	-0.629	-1.640
H20	-0.058	1.225	-2.433
H21	0.058	-1.225	-2.433

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		1.5322	1.5322	2.5925	2.5925	3.3919	3.3919	1.0971	1.0971	2.1624	2.1624	2.1415	2.1415	3.4685	3.4685	2.7112	2.7112	3.7350	3.7350	4.3773	4.3773
C2	1.5322		2.5967	1.5319	3.0081	2.5552	3.2280	2.1575	2.1447	1.0971	3.0357	1.0966	3.4895	2.1515	4.0831	2.1753	2.9151	2.7156	3.7584	3.4815	4.1499
C3	1.5322	2.5967		3.0081	1.5319	3.2280	2.5552	2.1447	2.1575	3.0357	1.0971	3.4895	1.0966	4.0831	2.1515	2.9151	2.1753	3.7584	2.7156	4.1499	3.4815
C4	2.5925	1.5319	3.0081		3.1170	1.5302	2.5929	3.0269	3.4881	2.1423	2.9943	2.1642	4.0850	1.0967	4.1612	1.0981	3.3519	2.1408	2.9164	2.1568	3.5058
C5	2.5925	3.0081	1.5319	3.1170		2.5929	1.5302	3.4881	3.0269	2.9943	2.1423	4.0850	2.1642	4.1612	1.0967	3.3519	1.0981	2.9164	2.1408	3.5058	2.1568
C6	3.3919	2.5552	3.2280	1.5302	2.5929		1.5271	4.1033	4.1618	2.6080	3.2896	3.4410	4.2846	2.1376	3.4952	2.1715	2.8190	1.0984	2.1525	1.0975	2.1403
C7	3.3919	3.2280	2.5552	2.5929	1.5302	1.5271		4.1618	4.1033	3.2896	2.6080	4.2846	3.4410	3.4952	2.1376	2.8190	2.1715	2.1525	1.0984	2.1403	1.0975
H8	1.0971	2.1575	2.1447	3.0269	3.4881	4.1033	4.1618		1.7508	3.0304	2.3505	2.3418	2.5479	3.7733	4.2766	2.8155	3.7674	4.5920	4.2707	4.9655	5.2141
H9	1.0971	2.1447	2.1575	3.4881	3.0269	4.1618	4.1033	1.7508		2.3505	3.0304	2.5479	2.3418	4.2766	3.7733	3.7674	2.8155	4.2707	4.5920	5.2141	4.9655
H10	2.1624	1.0971	3.0357	2.1423	2.9943	2.6080	3.2896	3.0304	2.3505		3.7057	1.7468	3.8476	2.6222	4.0398	3.0423	2.5194	2.3186	4.0831	3.5979	3.9987
H11	2.1624	3.0357	1.0971	2.9943	2.1423	3.2896	2.6080	2.3505	3.0304	3.7057		3.8476	1.7468	4.0398	2.6222	2.5194	3.0423	4.0831	2.3186	3.9987	3.5979
H12	2.1415	1.0966	3.4895	2.1642	4.0850	3.4410	4.2846	2.3418	2.5479	1.7468	3.8476		4.2725	2.3208	5.1452	2.6788	3.9447	3.5383	4.7442	4.2278	5.2056
H13	2.1415	3.4895	1.0966	4.0850	2.1642	4.2846	3.4410	2.5479	2.3418	3.8476	1.7468	4.2725		5.1452	2.3208	3.9447	2.6788	4.7442	3.5383	5.2056	4.2278
H14	3.4685	2.1515	4.0831	1.0967	4.1612	2.1376	3.4952	3.7733	4.2766	2.6222	4.0398	2.3208	5.1452		5.2084	1.7530	4.2808	2.4941	3.8075	2.3751	4.2703
H15	3.4685	4.0831	2.1515	4.1612	1.0967	3.4952	2.1376	4.2766	3.7733	4.0398	2.6222	5.1452	2.3208	5.2084		4.2808	1.7530	3.8075	2.4941	4.2703	2.3751
H16	2.7112	2.1753	2.9151	1.0981	3.3519	2.1715	2.8190	2.8155	3.7674	3.0423	2.5194	2.6788	3.9447	1.7530	4.2808		3.8782	3.0600	2.7197	2.5534	3.8282
H17	2.7112	2.9151	2.1753	3.3519	1.0981	2.8190	2.1715	3.7674	2.8155	2.5194	3.0423	3.9447	2.6788	4.2808	1.7530	3.8782		2.7197	3.0600	3.8282	2.5534
H18	3.7350	2.7156	3.7584	2.1408	2.9164	1.0984	2.1525	4.5920	4.2707	2.3186	4.0831	3.5383	4.7442	2.4941	3.8075	3.0600	2.7197		3.0501	1.7542	2.4167
H19	3.7350	3.7584	2.7156	2.9164	2.1408	2.1525	1.0984	4.2707	4.5920	4.0831	2.3186	4.7442	3.5383	3.8075	2.4941	2.7197	3.0600	3.0501		2.4167	1.7542
H20	4.3773	3.4815	4.1499	2.1568	3.5058	1.0975	2.1403	4.9655	5.2141	3.5979	3.9987	4.2278	5.2056	2.3751	4.2703	2.5534	3.8282	1.7542	2.4167		2.4534
H21	4.3773	4.1499	3.4815	3.5058	2.1568	2.1403	1.0975	5.2141	4.9655	3.9987	3.5979	5.2056	4.2278	4.2703	2.3751	3.8282	2.5534	2.4167	1.7542	2.4534

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.103	C1	C2	H10	109.778
C1	C2	H12	107.139	C1	C3	C5	116.103
C1	C3	H11	109.778	C1	C3	H13	107.139
C2	C1	C3	116.737	C2	C1	H8	109.220
C2	C1	H9	107.765	C2	C4	C6	113.810
C2	C4	H14	108.711	C2	C4	H16	110.480
C3	C1	H8	107.765	C3	C1	H9	109.220
C3	C5	C7	113.810	C3	C5	H15	108.711
C3	C5	H17	110.480	C4	C2	H10	108.264
C4	C2	H12	109.731	C4	C6	C7	115.720
C4	C6	H18	108.944	C4	C6	H20	109.826
C5	C3	H11	108.264	C5	C3	H13	109.731
C5	C7	C6	115.720	C5	C7	H19	108.944
C5	C7	H21	109.826	C6	C4	H14	107.620
C6	C4	H16	110.134	C6	C7	H19	108.143
C6	C7	H21	107.280	C7	C5	H15	107.620
C7	C5	H17	110.134	C7	C6	H18	108.143
C7	C6	H20	107.280	H8	C1	H9	105.580
H10	C2	H12	105.296	H11	C3	H13	105.296
H14	C4	H16	105.715	H15	C5	H17	105.715
H18	C6	H20	106.533	H19	C7	H21	106.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)