CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-274.019238
Energy at 298.15K	-274.036323
HF Energy	-273.230067
Nuclear repulsion energy	330.286102

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	2964	5.76
2	A	3194	2957	24.76
3	A	3186	2949	81.19
4	A	3167	2932	20.96
5	A	3155	2921	9.40
6	A	3149	2915	14.34
7	A	3148	2914	12.14
8	A	1621	1501	0.28
9	A	1605	1486	4.49
10	A	1595	1477	0.08
11	A	1593	1475	0.09
12	A	1506	1395	0.25
13	A	1499	1387	0.76
14	A	1474	1364	2.22
15	A	1397	1293	0.05
16	A	1387	1284	1.74
17	A	1314	1217	0.59
18	A	1301	1204	0.20
19	A	1195	1106	0.03
20	A	1120	1037	0.35
21	A	1086	1005	0.01
22	A	1027	951	1.70
23	A	907	839	0.37
24	A	887	821	1.13
25	A	781	723	0.01
26	A	544	504	0.16
27	A	416	385	0.00
28	A	325	301	0.00
29	A	178	165	0.00
30	B	3211	2973	139.44
31	B	3199	2962	90.83
32	B	3193	2956	63.53
33	B	3182	2946	10.91
34	B	3156	2922	31.35
35	B	3152	2919	30.35
36	B	3144	2911	17.93
37	B	1614	1494	16.40
38	B	1598	1480	6.34
39	B	1591	1473	0.78
40	B	1496	1385	0.96
41	B	1491	1380	0.42
42	B	1482	1372	1.73
43	B	1446	1339	0.13
44	B	1390	1287	1.12
45	B	1312	1215	0.73
46	B	1284	1189	1.38
47	B	1213	1123	0.18
48	B	1097	1015	0.43
49	B	1079	999	0.42
50	B	1028	952	2.57
51	B	922	854	0.38
52	B	865	801	2.12
53	B	783	725	1.20
54	B	521	482	0.27
55	B	350	324	0.03
56	B	288	267	0.05
57	B	135	125	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46089.2 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 42669.4 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 CISD/6-31G*

A	B	C
0.10542	0.09575	0.05765

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

Geometric Data calculated at CISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.766
C2	0.715	1.088	0.960
C3	-0.715	-1.088	0.960
C4	0.000	1.563	-0.307
C5	0.000	-1.563	-0.307
C6	0.299	0.702	-1.534
C7	-0.299	-0.702	-1.534
H8	-0.734	0.468	2.425
H9	0.734	-0.468	2.425
H10	1.709	0.738	0.676
H11	-1.709	-0.738	0.676
H12	0.884	1.937	1.622
H13	-0.884	-1.937	1.622
H14	0.325	2.580	-0.528
H15	-0.325	-2.580	-0.528
H16	-1.077	1.622	-0.138
H17	1.077	-1.622	-0.138
H18	1.384	0.627	-1.640
H19	-1.384	-0.627	-1.640
H20	-0.054	1.220	-2.427
H21	0.054	-1.220	-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		1.5317	1.5317	2.5966	2.5966	3.3878	3.3878	1.0909	1.0909	2.1571	2.1571	2.1344	2.1344	3.4682	3.4682	2.7240	2.7240	3.7297	3.7297	4.3678	4.3678
C2	1.5317		2.6044	1.5305	3.0243	2.5580	3.2334	2.1519	2.1369	1.0910	3.0482	1.0903	3.4857	2.1431	4.0931	2.1692	2.9466	2.7234	3.7561	3.4759	4.1517
C3	1.5317	2.6044		3.0243	1.5305	3.2334	2.5580	2.1369	2.1519	3.0482	1.0910	3.4857	1.0903	4.0931	2.1431	2.9466	2.1692	3.7561	2.7234	4.1517	3.4759
C4	2.5966	1.5305	3.0243		3.1264	1.5290	2.5936	3.0333	3.4820	2.1373	3.0300	2.1550	4.0937	1.0904	4.1620	1.0921	3.3668	2.1371	2.9138	2.1484	3.4992
C5	2.5966	3.0243	1.5305	3.1264		2.5936	1.5290	3.4820	3.0333	3.0300	2.1373	4.0937	2.1550	4.1620	1.0904	3.3668	1.0921	2.9138	2.1371	3.4992	2.1484
C6	3.3878	2.5580	3.2334	1.5290	2.5936		1.5261	4.0983	4.1510	2.6219	3.3154	3.4400	4.2815	2.1309	3.4891	2.1659	2.8205	1.0924	2.1475	1.0911	2.1334
C7	3.3878	3.2334	2.5580	2.5936	1.5290	1.5261		4.1510	4.0983	3.3154	2.6219	4.2815	3.4400	3.4891	2.1309	2.8205	2.1659	2.1475	1.0924	2.1334	1.0911
H8	1.0909	2.1519	2.1369	3.0333	3.4820	4.0983	4.1510		1.7398	3.0160	2.3370	2.3282	2.5397	3.7821	4.2633	2.8321	3.7704	4.5858	4.2592	4.9567	5.1971
H9	1.0909	2.1369	2.1519	3.4820	3.0333	4.1510	4.0983	1.7398		2.3370	3.0160	2.5397	2.3282	4.2633	3.7821	3.7704	2.8321	4.2592	4.5858	5.1971	4.9567
H10	2.1571	1.0910	3.0482	2.1373	3.0300	2.6219	3.3154	3.0160	2.3370		3.7227	1.7365	3.8437	2.5999	4.0738	3.0346	2.5751	2.3410	4.0979	3.6016	4.0250
H11	2.1571	3.0482	1.0910	3.0300	2.1373	3.3154	2.6219	2.3370	3.0160	3.7227		3.8437	1.7365	4.0738	2.5999	2.5751	3.0346	4.0979	2.3410	4.0250	3.6016
H12	2.1344	1.0903	3.4857	2.1550	4.0937	3.4400	4.2815	2.3282	2.5397	1.7365	3.8437		4.2590	2.3132	5.1474	2.6545	3.9760	3.5507	4.7290	4.2183	5.2017
H13	2.1344	3.4857	1.0903	4.0937	2.1550	4.2815	3.4400	2.5397	2.3282	3.8437	1.7365	4.2590		5.1474	2.3132	3.9760	2.6545	4.7290	3.5507	5.2017	4.2183
H14	3.4682	2.1431	4.0931	1.0904	4.1620	2.1309	3.4891	3.7821	4.2633	2.5999	4.0738	2.3132	5.1474		5.2011	1.7427	4.2869	2.4839	3.8006	2.3663	4.2569
H15	3.4682	4.0931	2.1431	4.1620	1.0904	3.4891	2.1309	4.2633	3.7821	4.0738	2.5999	5.1474	2.3132	5.2011		4.2869	1.7427	3.8006	2.4839	4.2569	2.3663
H16	2.7240	2.1692	2.9466	1.0921	3.3668	2.1659	2.8205	2.8321	3.7704	3.0346	2.5751	2.6545	3.9760	1.7427	4.2869		3.8947	3.0499	2.7218	2.5391	3.8207
H17	2.7240	2.9466	2.1692	3.3668	1.0921	2.8205	2.1659	3.7704	2.8321	2.5751	3.0346	3.9760	2.6545	4.2869	1.7427	3.8947		2.7218	3.0499	3.8207	2.5391
H18	3.7297	2.7234	3.7561	2.1371	2.9138	1.0924	2.1475	4.5858	4.2592	2.3410	4.0979	3.5507	4.7290	2.4839	3.8006	3.0499	2.7218		3.0392	1.7436	2.4087
H19	3.7297	3.7561	2.7234	2.9138	2.1371	2.1475	1.0924	4.2592	4.5858	4.0979	2.3410	4.7290	3.5507	3.8006	2.4839	2.7218	3.0499	3.0392		2.4087	1.7436
H20	4.3678	3.4759	4.1517	2.1484	3.4992	1.0911	2.1334	4.9567	5.1971	3.6016	4.0250	4.2183	5.2017	2.3663	4.2569	2.5391	3.8207	1.7436	2.4087		2.4426
H21	4.3678	4.1517	3.4759	3.4992	2.1484	2.1334	1.0911	5.1971	4.9567	4.0250	3.6016	5.2017	4.2183	4.2569	2.3663	3.8207	2.5391	2.4087	1.7436	2.4426

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.980	C1	C2	H10	109.518
C1	C2	H12	107.790	C1	C3	C5	115.980
C1	C3	H11	109.518	C1	C3	H13	107.790
C2	C1	C3	116.457	C2	C1	H8	109.109
C2	C1	H9	107.946	C2	C4	C6	113.460
C2	C4	H14	108.548	C2	C4	H16	110.489
C3	C1	H8	107.946	C3	C1	H9	109.109
C3	C5	C7	113.460	C3	C5	H15	108.548
C3	C5	H17	110.489	C4	C2	H10	108.060
C4	C2	H12	109.482	C4	C6	C7	116.192
C4	C6	H18	108.071	C4	C6	H20	109.018
C5	C3	H11	108.060	C5	C3	H13	109.482
C5	C7	C6	116.192	C5	C7	H19	108.071
C5	C7	H21	109.018	C6	C4	H14	107.705
C6	C4	H16	110.334	C6	C7	H19	109.071
C6	C7	H21	108.043	C7	C5	H15	107.705
C7	C5	H17	110.334	C7	C6	H18	109.071
C7	C6	H20	108.043	H8	C1	H9	105.763
H10	C2	H12	105.515	H11	C3	H13	105.515
H14	C4	H16	105.972	H15	C5	H17	105.972
H18	C6	H20	105.980	H19	C7	H21	105.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)