CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-274.097742
Energy at 298.15K	-274.114820
HF Energy	-273.276456
Nuclear repulsion energy	330.306364

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	2961	5.55
2	A	3178	2953	29.38
3	A	3170	2946	89.36
4	A	3153	2929	25.12
5	A	3139	2917	6.96
6	A	3133	2911	21.87
7	A	3133	2911	8.78
8	A	1606	1492	0.35
9	A	1590	1477	6.96
10	A	1581	1469	0.37
11	A	1578	1466	0.02
12	A	1495	1389	0.25
13	A	1489	1384	0.31
14	A	1463	1359	0.46
15	A	1393	1294	0.07
16	A	1383	1285	1.87
17	A	1308	1216	0.55
18	A	1294	1202	0.11
19	A	1187	1103	0.03
20	A	1113	1034	0.55
21	A	1080	1004	0.01
22	A	1019	947	1.90
23	A	898	835	0.20
24	A	882	819	1.80
25	A	776	721	0.01
26	A	539	501	0.13
27	A	413	384	0.00
28	A	322	299	0.00
29	A	176	164	0.00
30	B	3197	2970	158.03
31	B	3184	2959	106.80
32	B	3178	2952	66.57
33	B	3165	2941	11.78
34	B	3142	2919	32.35
35	B	3137	2914	32.89
36	B	3129	2907	20.64
37	B	1600	1486	21.72
38	B	1583	1471	8.93
39	B	1576	1464	1.06
40	B	1486	1381	0.27
41	B	1479	1374	0.08
42	B	1472	1367	0.77
43	B	1436	1334	0.18
44	B	1386	1288	0.95
45	B	1307	1214	0.99
46	B	1277	1187	1.35
47	B	1206	1120	0.22
48	B	1091	1013	0.50
49	B	1073	996	0.58
50	B	1021	948	3.54
51	B	915	850	0.44
52	B	858	797	2.96
53	B	774	719	1.46
54	B	518	481	0.46
55	B	347	323	0.03
56	B	286	265	0.04
57	B	134	125	0.03

Unscaled Zero Point Vibrational Energy (zpe) 45816.3 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 42567.9 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 CID/6-311G*

A	B	C
0.10544	0.09571	0.05762

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

Geometric Data calculated at CID/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
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	0.298	0.702	-1.535
C7	-0.298	-0.702	-1.535
H8	-0.733	0.467	2.425
H9	0.733	-0.467	2.425
H10	1.709	0.740	0.679
H11	-1.709	-0.740	0.679
H12	0.882	1.937	1.622
H13	-0.882	-1.937	1.622
H14	0.325	2.579	-0.528
H15	-0.325	-2.579	-0.528
H16	-1.076	1.625	-0.139
H17	1.076	-1.625	-0.139
H18	1.382	0.631	-1.644
H19	-1.382	-0.631	-1.644
H20	-0.057	1.220	-2.426
H21	0.057	-1.220	-2.426

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	2.5971	2.5971	3.3890	3.3890	1.0900	1.0900	2.1565	2.1565	2.1335	2.1335	3.4675	3.4675	2.7258	2.7258	3.7339	3.7339	4.3673	4.3673
C2	1.5317		2.6041	1.5305	3.0244	2.5590	3.2339	2.1513	2.1366	1.0899	3.0487	1.0891	3.4844	2.1421	4.0920	2.1688	2.9495	2.7270	3.7593	3.4757	4.1505
C3	1.5317	2.6041		3.0244	1.5305	3.2339	2.5590	2.1366	2.1513	3.0487	1.0899	3.4844	1.0891	4.0920	2.1421	2.9495	2.1688	3.7593	2.7270	4.1505	3.4757
C4	2.5971	1.5305	3.0244		3.1263	1.5289	2.5941	3.0340	3.4819	2.1375	3.0325	2.1539	4.0927	1.0892	4.1607	1.0911	3.3690	2.1369	2.9171	2.1473	3.4984
C5	2.5971	3.0244	1.5305	3.1263		2.5941	1.5289	3.4819	3.0340	3.0325	2.1375	4.0927	2.1539	4.1607	1.0892	3.3690	1.0911	2.9171	2.1369	3.4984	2.1473
C6	3.3890	2.5590	3.2339	1.5289	2.5941		1.5260	4.0991	4.1521	2.6254	3.3179	3.4397	4.2808	2.1298	3.4884	2.1655	2.8233	1.0914	2.1471	1.0901	2.1324
C7	3.3890	3.2339	2.5590	2.5941	1.5289	1.5260		4.1521	4.0991	3.3179	2.6254	4.2808	3.4397	3.4884	2.1298	2.8233	2.1655	2.1471	1.0914	2.1324	1.0901
H8	1.0900	2.1513	2.1366	3.0340	3.4819	4.0991	4.1521		1.7373	3.0139	2.3364	2.3271	2.5390	3.7819	4.2620	2.8344	3.7711	4.5889	4.2646	4.9557	5.1967
H9	1.0900	2.1366	2.1513	3.4819	3.0340	4.1521	4.0991	1.7373		2.3364	3.0139	2.5390	2.3271	4.2620	3.7819	3.7711	2.8344	4.2646	4.5889	5.1967	4.9557
H10	2.1565	1.0899	3.0487	2.1375	3.0325	2.6254	3.3179	3.0139	2.3364		3.7238	1.7333	3.8429	2.5984	4.0753	3.0343	2.5809	2.3486	4.1018	3.6042	4.0260
H11	2.1565	3.0487	1.0899	3.0325	2.1375	3.3179	2.6254	2.3364	3.0139	3.7238		3.8429	1.7333	4.0753	2.5984	2.5809	3.0343	4.1018	2.3486	4.0260	3.6042
H12	2.1335	1.0891	3.4844	2.1539	4.0927	3.4397	4.2808	2.3271	2.5390	1.7333	3.8429		4.2571	2.3117	5.1453	2.6521	3.9779	3.5528	4.7313	4.2170	5.1992
H13	2.1335	3.4844	1.0891	4.0927	2.1539	4.2808	3.4397	2.5390	2.3271	3.8429	1.7333	4.2571		5.1453	2.3117	3.9779	2.6521	4.7313	3.5528	5.1992	4.2170
H14	3.4675	2.1421	4.0920	1.0892	4.1607	2.1298	3.4884	3.7819	4.2620	2.5984	4.0753	2.3117	5.1453		5.1987	1.7396	4.2880	2.4814	3.8027	2.3655	4.2550
H15	3.4675	4.0920	2.1421	4.1607	1.0892	3.4884	2.1298	4.2620	3.7819	4.0753	2.5984	5.1453	2.3117	5.1987		4.2880	1.7396	3.8027	2.4814	4.2550	2.3655
H16	2.7258	2.1688	2.9495	1.0911	3.3690	2.1655	2.8233	2.8344	3.7711	3.0343	2.5809	2.6521	3.9779	1.7396	4.2880		3.8979	3.0489	2.7289	2.5365	3.8223
H17	2.7258	2.9495	2.1688	3.3690	1.0911	2.8233	2.1655	3.7711	2.8344	2.5809	3.0343	3.9779	2.6521	4.2880	1.7396	3.8979		2.7289	3.0489	3.8223	2.5365
H18	3.7339	2.7270	3.7593	2.1369	2.9171	1.0914	2.1471	4.5889	4.2646	2.3486	4.1018	3.5528	4.7313	2.4814	3.8027	3.0489	2.7289		3.0375	1.7406	2.4061
H19	3.7339	3.7593	2.7270	2.9171	2.1369	2.1471	1.0914	4.2646	4.5889	4.1018	2.3486	4.7313	3.5528	3.8027	2.4814	2.7289	3.0489	3.0375		2.4061	1.7406
H20	4.3673	3.4757	4.1505	2.1473	3.4984	1.0901	2.1324	4.9557	5.1967	3.6042	4.0260	4.2170	5.1992	2.3655	4.2550	2.5365	3.8223	1.7406	2.4061		2.4426
H21	4.3673	4.1505	3.4757	3.4984	2.1473	2.1324	1.0901	5.1967	4.9557	4.0260	3.6042	5.1992	4.2170	4.2550	2.3655	3.8223	2.5365	2.4061	1.7406	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	116.014	C1	C2	H10	109.534
C1	C2	H12	107.790	C1	C3	C5	116.014
C1	C3	H11	109.534	C1	C3	H13	107.790
C2	C1	C3	116.435	C2	C1	H8	109.121
C2	C1	H9	107.984	C2	C4	C6	113.532
C2	C4	H14	108.530	C2	C4	H16	110.517
C3	C1	H8	107.984	C3	C1	H9	109.121
C3	C5	C7	113.532	C3	C5	H15	108.530
C3	C5	H17	110.517	C4	C2	H10	108.138
C4	C2	H12	109.455	C4	C6	C7	116.238
C4	C6	H18	108.112	C4	C6	H20	109.000
C5	C3	H11	108.138	C5	C3	H13	109.455
C5	C7	C6	116.238	C5	C7	H19	108.112
C5	C7	H21	109.000	C6	C4	H14	107.691
C6	C4	H16	110.368	C6	C7	H19	109.108
C6	C7	H21	108.039	C7	C5	H15	107.691
C7	C5	H17	110.368	C7	C6	H18	109.108
C7	C6	H20	108.039	H8	C1	H9	105.679
H10	C2	H12	105.397	H11	C3	H13	105.397
H14	C4	H16	105.854	H15	C5	H17	105.854
H18	C6	H20	105.860	H19	C7	H21	105.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

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

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)