CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-275.230835
Energy at 298.15K	-275.247420
HF Energy	-275.230835
Nuclear repulsion energy	328.217901

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	2951	5.08
2	A	3050	2943	34.61
3	A	3043	2936	91.22
4	A	3021	2915	26.24
5	A	3011	2906	0.78
6	A	3008	2903	4.85
7	A	3002	2897	18.04
8	A	1517	1464	0.06
9	A	1502	1449	1.90
10	A	1492	1440	0.01
11	A	1490	1438	0.31
12	A	1396	1347	1.00
13	A	1390	1342	3.66
14	A	1374	1326	3.71
15	A	1313	1267	0.04
16	A	1305	1260	1.74
17	A	1226	1184	0.99
18	A	1209	1167	0.01
19	A	1118	1079	0.05
20	A	1043	1007	0.18
21	A	1014	979	0.02
22	A	954	921	1.34
23	A	843	813	0.30
24	A	830	801	1.33
25	A	735	709	0.02
26	A	505	487	0.21
27	A	381	368	0.00
28	A	294	284	0.01
29	A	165	159	0.01
30	B	3067	2960	136.02
31	B	3056	2949	108.61
32	B	3049	2943	69.83
33	B	3039	2933	9.06
34	B	3012	2906	42.75
35	B	3007	2902	21.11
36	B	3002	2896	25.68
37	B	1510	1457	11.88
38	B	1495	1443	3.25
39	B	1489	1437	0.44
40	B	1395	1346	6.82
41	B	1381	1332	0.15
42	B	1374	1326	1.59
43	B	1350	1303	0.18
44	B	1306	1261	1.60
45	B	1217	1174	0.53
46	B	1203	1160	1.20
47	B	1132	1093	0.19
48	B	1024	988	0.37
49	B	1009	973	0.36
50	B	958	925	1.62
51	B	860	830	0.30
52	B	809	781	2.32
53	B	726	701	1.10
54	B	470	454	0.17
55	B	323	311	0.04
56	B	264	255	0.10
57	B	108	105	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43462.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 41940.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.10400	0.09465	0.05692

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.714	1.102	0.969
C3	-0.714	-1.102	0.969
C4	0.000	1.572	-0.313
C5	0.000	-1.572	-0.313
C6	0.313	0.704	-1.543
C7	-0.313	-0.704	-1.543
H8	-0.740	0.466	2.438
H9	0.740	-0.466	2.438
H10	1.723	0.766	0.693
H11	-1.723	-0.766	0.693
H12	0.867	1.955	1.641
H13	-0.867	-1.955	1.641
H14	0.315	2.598	-0.539
H15	-0.315	-2.598	-0.539
H16	-1.086	1.624	-0.150
H17	1.086	-1.624	-0.150
H18	1.402	0.596	-1.630
H19	-1.402	-0.596	-1.630
H20	-0.025	1.213	-2.454
H21	0.025	-1.213	-2.454

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		1.5404	1.5404	2.6139	2.6139	3.4067	3.4067	1.0973	1.0973	2.1738	2.1738	2.1423	2.1423	3.4934	3.4934	2.7419	2.7419	3.7305	3.7305	4.3994	4.3994
C2	1.5404		2.6260	1.5413	3.0507	2.5756	3.2606	2.1621	2.1485	1.0988	3.0827	1.0960	3.5060	2.1616	4.1263	2.1821	2.9698	2.7366	3.7573	3.5038	4.1897
C3	1.5404	2.6260		3.0507	1.5413	3.2606	2.5756	2.1485	2.1621	3.0827	1.0988	3.5060	1.0960	4.1263	2.1616	2.9698	2.1821	3.7573	2.7366	4.1897	3.5038
C4	2.6139	1.5413	3.0507		3.1445	1.5380	2.6064	3.0563	3.5030	2.1517	3.0738	2.1717	4.1242	1.0968	4.1885	1.0990	3.3791	2.1570	2.8985	2.1706	3.5131
C5	2.6139	3.0507	1.5413	3.1445		2.6064	1.5380	3.5030	3.0563	3.0738	2.1517	4.1242	2.1717	4.1885	1.0968	3.3791	1.0990	2.8985	2.1570	3.5131	2.1706
C6	3.4067	2.5756	3.2606	1.5380	2.6064		1.5411	4.1253	4.1717	2.6442	3.3627	3.4657	4.3129	2.1442	3.5085	2.1783	2.8209	1.0972	2.1537	1.0966	2.1419
C7	3.4067	3.2606	2.5756	2.6064	1.5380	1.5411		4.1717	4.1253	3.3627	2.6442	4.3129	3.4657	3.5085	2.1442	2.8209	2.1783	2.1537	1.0972	2.1419	1.0966
H8	1.0973	2.1621	2.1485	3.0563	3.5030	4.1253	4.1717		1.7485	3.0331	2.3515	2.3307	2.5515	3.8108	4.2932	2.8559	3.7939	4.5995	4.2566	5.0000	5.2283
H9	1.0973	2.1485	2.1621	3.5030	3.0563	4.1717	4.1253	1.7485		2.3515	3.0331	2.5515	2.3307	4.2932	3.8108	3.7939	2.8559	4.2566	4.5995	5.2283	5.0000
H10	2.1738	1.0988	3.0827	2.1517	3.0738	2.6442	3.3627	3.0331	2.3515		3.7708	1.7448	3.8738	2.6183	4.1218	3.0546	2.6128	2.3516	4.1249	3.6272	4.0868
H11	2.1738	3.0827	1.0988	3.0738	2.1517	3.3627	2.6442	2.3515	3.0331	3.7708		3.8738	1.7448	4.1218	2.6183	2.6128	3.0546	4.1249	2.3516	4.0868	3.6272
H12	2.1423	1.0960	3.5060	2.1717	4.1242	3.4657	4.3129	2.3307	2.5515	1.7448	3.8738		4.2762	2.3389	5.1843	2.6695	4.0072	3.5826	4.7279	4.2559	5.2451
H13	2.1423	3.5060	1.0960	4.1242	2.1717	4.3129	3.4657	2.5515	2.3307	3.8738	1.7448	4.2762		5.1843	2.3389	4.0072	2.6695	4.7279	3.5826	5.2451	4.2559
H14	3.4934	2.1616	4.1263	1.0968	4.1885	2.1442	3.5085	3.8108	4.2932	2.6183	4.1218	2.3389	5.1843		5.2346	1.7502	4.3092	2.5261	3.7871	2.3877	4.2754
H15	3.4934	4.1263	2.1616	4.1885	1.0968	3.5085	2.1442	4.2932	3.8108	4.1218	2.6183	5.1843	2.3389	5.2346		4.3092	1.7502	3.7871	2.5261	4.2754	2.3877
H16	2.7419	2.1821	2.9698	1.0990	3.3791	2.1783	2.8209	2.8559	3.7939	3.0546	2.6128	2.6695	4.0072	1.7502	4.3092		3.9061	3.0716	2.6869	2.5695	3.8198
H17	2.7419	2.9698	2.1821	3.3791	1.0990	2.8209	2.1783	3.7939	2.8559	2.6128	3.0546	4.0072	2.6695	4.3092	1.7502	3.9061		2.6869	3.0716	3.8198	2.5695
H18	3.7305	2.7366	3.7573	2.1570	2.8985	1.0972	2.1537	4.5995	4.2566	2.3516	4.1249	3.5826	4.7279	2.5261	3.7871	3.0716	2.6869		3.0462	1.7591	2.4179
H19	3.7305	3.7573	2.7366	2.8985	2.1570	2.1537	1.0972	4.2566	4.5995	4.1249	2.3516	4.7279	3.5826	3.7871	2.5261	2.6869	3.0716	3.0462		2.4179	1.7591
H20	4.3994	3.5038	4.1897	2.1706	3.5131	1.0966	2.1419	5.0000	5.2283	3.6272	4.0868	4.2559	5.2451	2.3877	4.2754	2.5695	3.8198	1.7591	2.4179		2.4270
H21	4.3994	4.1897	3.5038	3.5131	2.1706	2.1419	1.0966	5.2283	5.0000	4.0868	3.6272	5.2451	4.2559	4.2754	2.3877	3.8198	2.5695	2.4179	1.7591	2.4270

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.031	C1	C2	H10	109.774
C1	C2	H12	107.501	C1	C3	C5	116.031
C1	C3	H11	109.774	C1	C3	H13	107.501
C2	C1	C3	116.945	C2	C1	H8	108.946
C2	C1	H9	107.901	C2	C4	C6	113.527
C2	C4	H14	108.878	C2	C4	H16	110.347
C3	C1	H8	107.901	C3	C1	H9	108.946
C3	C5	C7	113.527	C3	C5	H15	108.878
C3	C5	H17	110.347	C4	C2	H10	108.002
C4	C2	H12	109.709	C4	C6	C7	115.658
C4	C6	H18	108.722	C4	C6	H20	109.821
C5	C3	H11	108.002	C5	C3	H13	109.709
C5	C7	C6	115.658	C5	C7	H19	108.722
C5	C7	H21	109.821	C6	C4	H14	107.762
C6	C4	H16	110.282	C6	C7	H19	108.258
C6	C7	H21	107.390	C7	C5	H15	107.762
C7	C5	H17	110.282	C7	C6	H18	108.258
C7	C6	H20	107.390	H8	C1	H9	105.635
H10	C2	H12	105.304	H11	C3	H13	105.304
H14	C4	H16	105.702	H15	C5	H17	105.702
H18	C6	H20	106.615	H19	C7	H21	106.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)