CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-274.298214
Energy at 298.15K	-274.315150
HF Energy	-273.251012
Nuclear repulsion energy	330.699913

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	2963	5.97
2	A	3166	2959	16.36
3	A	3156	2949	51.88
4	A	3122	2917	21.80
5	A	3114	2910	10.49
6	A	3109	2905	3.57
7	A	3106	2903	27.49
8	A	1567	1464	0.17
9	A	1551	1450	3.42
10	A	1542	1441	0.01
11	A	1541	1440	0.20
12	A	1447	1352	0.24
13	A	1441	1346	1.61
14	A	1416	1324	2.62
15	A	1353	1264	0.03
16	A	1343	1255	1.63
17	A	1269	1185	0.59
18	A	1255	1173	0.14
19	A	1168	1091	0.06
20	A	1084	1013	0.32
21	A	1062	992	0.01
22	A	994	929	1.58
23	A	881	823	0.03
24	A	869	812	1.24
25	A	768	717	0.02
26	A	523	489	0.17
27	A	409	382	0.00
28	A	314	294	0.00
29	A	176	164	0.00
30	B	3181	2973	95.38
31	B	3171	2963	64.72
32	B	3164	2956	46.05
33	B	3157	2950	9.74
34	B	3115	2911	37.85
35	B	3112	2908	36.69
36	B	3103	2900	19.23
37	B	1561	1459	15.08
38	B	1543	1442	5.36
39	B	1538	1437	0.60
40	B	1440	1345	2.37
41	B	1430	1336	0.12
42	B	1424	1330	1.70
43	B	1390	1299	0.15
44	B	1347	1258	1.23
45	B	1263	1180	0.51
46	B	1241	1160	1.17
47	B	1182	1104	0.30
48	B	1065	995	0.28
49	B	1052	983	0.52
50	B	992	927	1.90
51	B	897	838	0.29
52	B	843	788	2.05
53	B	758	708	1.18
54	B	505	472	0.15
55	B	340	318	0.03
56	B	277	258	0.06
57	B	144	134	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45075.2 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 42118.3 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
0.10609	0.09577	0.05802

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	1.768
C2	0.729	1.073	0.954
C3	-0.729	-1.073	0.954
C4	0.000	1.557	-0.302
C5	0.000	-1.557	-0.302
C6	0.297	0.703	-1.534
C7	-0.297	-0.703	-1.534
H8	-0.727	0.482	2.425
H9	0.727	-0.482	2.425
H10	1.709	0.697	0.651
H11	-1.709	-0.697	0.651
H12	0.929	1.918	1.615
H13	-0.929	-1.918	1.615
H14	0.318	2.579	-0.519
H15	-0.318	-2.579	-0.519
H16	-1.078	1.606	-0.124
H17	1.078	-1.606	-0.124
H18	1.384	0.629	-1.637
H19	-1.384	-0.629	-1.637
H20	-0.058	1.222	-2.427
H21	0.058	-1.222	-2.427

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		1.5309	1.5309	2.5899	2.5899	3.3889	3.3889	1.0921	1.0921	2.1572	2.1572	2.1368	2.1368	3.4614	3.4614	2.7054	2.7054	3.7290	3.7290	4.3694	4.3694
C2	1.5309		2.5936	1.5307	3.0040	2.5524	3.2243	2.1524	2.1398	1.0924	3.0275	1.0915	3.4827	2.1467	4.0740	2.1704	2.9082	2.7094	3.7518	3.4746	4.1409
C3	1.5309	2.5936		3.0040	1.5307	3.2243	2.5524	2.1398	2.1524	3.0275	1.0924	3.4827	1.0915	4.0740	2.1467	2.9082	2.1704	3.7518	2.7094	4.1409	3.4746
C4	2.5899	1.5307	3.0040		3.1144	1.5290	2.5912	3.0201	3.4814	2.1370	2.9848	2.1598	4.0760	1.0916	4.1536	1.0933	3.3461	2.1353	2.9121	2.1521	3.4993
C5	2.5899	3.0040	1.5307	3.1144		2.5912	1.5290	3.4814	3.0201	2.9848	2.1370	4.0760	2.1598	4.1536	1.0916	3.3461	1.0933	2.9121	2.1353	3.4993	2.1521
C6	3.3889	2.5524	3.2243	1.5290	2.5912		1.5260	4.0956	4.1548	2.6011	3.2800	3.4338	4.2763	2.1328	3.4891	2.1667	2.8151	1.0936	2.1475	1.0924	2.1353
C7	3.3889	3.2243	2.5524	2.5912	1.5290	1.5260		4.1548	4.0956	3.2800	2.6011	4.2763	3.4338	3.4891	2.1328	2.8151	2.1667	2.1475	1.0936	2.1353	1.0924
H8	1.0921	2.1524	2.1398	3.0201	3.4814	4.0956	4.1548		1.7442	3.0213	2.3455	2.3372	2.5411	3.7629	4.2664	2.8080	3.7566	4.5805	4.2625	4.9535	5.2020
H9	1.0921	2.1398	2.1524	3.4814	3.0201	4.1548	4.0956	1.7442		2.3455	3.0213	2.5411	2.3372	4.2664	3.7629	3.7566	2.8080	4.2625	4.5805	5.2020	4.9535
H10	2.1572	1.0924	3.0275	2.1370	2.9848	2.6011	3.2800	3.0213	2.3455		3.6910	1.7404	3.8374	2.6161	4.0257	3.0315	2.5103	2.3120	4.0693	3.5873	3.9850
H11	2.1572	3.0275	1.0924	2.9848	2.1370	3.2800	2.6011	2.3455	3.0213	3.6910		3.8374	1.7404	4.0257	2.6161	2.5103	3.0315	4.0693	2.3120	3.9850	3.5873
H12	2.1368	1.0915	3.4827	2.1598	4.0760	3.4338	4.2763	2.3372	2.5411	1.7404	3.8374		4.2626	2.3158	5.1312	2.6732	3.9324	3.5275	4.7342	4.2179	5.1917
H13	2.1368	3.4827	1.0915	4.0760	2.1598	4.2763	3.4338	2.5411	2.3372	3.8374	1.7404	4.2626		5.1312	2.3158	3.9324	2.6732	4.7342	3.5275	5.1917	4.2179
H14	3.4614	2.1467	4.0740	1.0916	4.1536	2.1328	3.4891	3.7629	4.2664	2.6161	4.0257	2.3158	5.1312		5.1960	1.7464	4.2709	2.4869	3.7994	2.3703	4.2604
H15	3.4614	4.0740	2.1467	4.1536	1.0916	3.4891	2.1328	4.2664	3.7629	4.0257	2.6161	5.1312	2.3158	5.1960		4.2709	1.7464	3.7994	2.4869	4.2604	2.3703
H16	2.7054	2.1704	2.9082	1.0933	3.3461	2.1667	2.8151	2.8080	3.7566	3.0315	2.5103	2.6732	3.9324	1.7464	4.2709		3.8676	3.0498	2.7165	2.5472	3.8196
H17	2.7054	2.9082	2.1704	3.3461	1.0933	2.8151	2.1667	3.7566	2.8080	2.5103	3.0315	3.9324	2.6732	4.2709	1.7464	3.8676		2.7165	3.0498	3.8196	2.5472
H18	3.7290	2.7094	3.7518	2.1353	2.9121	1.0936	2.1475	4.5805	4.2625	2.3120	4.0693	3.5275	4.7342	2.4869	3.7994	3.0498	2.7165		3.0404	1.7475	2.4103
H19	3.7290	3.7518	2.7094	2.9121	2.1353	2.1475	1.0936	4.2625	4.5805	4.0693	2.3120	4.7342	3.5275	3.7994	2.4869	2.7165	3.0498	3.0404		2.4103	1.7475
H20	4.3694	3.4746	4.1409	2.1521	3.4993	1.0924	2.1353	4.9535	5.2020	3.5873	3.9850	4.2179	5.1917	2.3703	4.2604	2.5472	3.8196	1.7475	2.4103		2.4474
H21	4.3694	4.1409	3.4746	3.4993	2.1521	2.1353	1.0924	5.2020	4.9535	3.9850	3.5873	5.1917	4.2179	4.2604	2.3703	3.8196	2.5472	2.4103	1.7475	2.4474

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.540	C1	C2	H10	109.508
C1	C2	H12	107.968	C1	C3	C5	115.540
C1	C3	H11	109.508	C1	C3	H13	107.968
C2	C1	C3	115.791	C2	C1	H8	109.142
C2	C1	H9	108.170	C2	C4	C6	113.062
C2	C4	H14	108.745	C2	C4	H16	110.499
C3	C1	H8	108.170	C3	C1	H9	109.142
C3	C5	C7	113.062	C3	C5	H15	108.745
C3	C5	H17	110.499	C4	C2	H10	107.941
C4	C2	H12	109.766	C4	C6	C7	116.030
C4	C6	H18	107.859	C4	C6	H20	109.235
C5	C3	H11	107.941	C5	C3	H13	109.766
C5	C7	C6	116.030	C5	C7	H19	107.859
C5	C7	H21	109.235	C6	C4	H14	107.783
C6	C4	H16	110.328	C6	C7	H19	109.005
C6	C7	H21	108.131	C7	C5	H15	107.783
C7	C5	H17	110.328	C7	C6	H18	109.005
C7	C6	H20	108.131	H8	C1	H9	105.991
H10	C2	H12	105.675	H11	C3	H13	105.675
H14	C4	H16	106.136	H15	C5	H17	106.136
H18	C6	H20	106.145	H19	C7	H21	106.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)