CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-274.343220
Energy at 298.15K	-274.360030
HF Energy	-273.246860
Nuclear repulsion energy	327.264724

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2967	3.82
2	A	3085	2960	22.76
3	A	3079	2954	78.25
4	A	3054	2930	20.09
5	A	3042	2919	10.41
6	A	3036	2913	24.86
7	A	3036	2912	0.68
8	A	1507	1446	0.30
9	A	1493	1432	4.08
10	A	1482	1422	0.10
11	A	1480	1419	0.02
12	A	1416	1358	0.39
13	A	1414	1356	1.12
14	A	1385	1329	3.78
15	A	1319	1265	0.06
16	A	1308	1255	1.88
17	A	1239	1188	0.67
18	A	1225	1175	0.36
19	A	1149	1103	0.04
20	A	1056	1013	0.03
21	A	1045	1002	0.01
22	A	971	931	1.18
23	A	862	827	0.06
24	A	851	816	0.94
25	A	752	722	0.01
26	A	516	495	0.07
27	A	397	380	0.00
28	A	309	297	0.00
29	A	171	164	0.00
30	B	3101	2975	122.09
31	B	3091	2965	87.70
32	B	3085	2960	51.96
33	B	3075	2950	9.79
34	B	3043	2920	38.82
35	B	3040	2917	32.13
36	B	3031	2908	21.78
37	B	1499	1438	13.48
38	B	1485	1425	5.32
39	B	1478	1418	0.75
40	B	1409	1351	1.61
41	B	1401	1344	0.80
42	B	1393	1337	2.87
43	B	1357	1302	0.14
44	B	1310	1257	1.37
45	B	1237	1187	0.40
46	B	1210	1161	1.08
47	B	1164	1117	0.32
48	B	1043	1000	0.17
49	B	1031	989	0.35
50	B	974	934	1.96
51	B	877	841	0.18
52	B	827	793	1.49
53	B	739	709	0.70
54	B	492	472	0.19
55	B	333	319	0.02
56	B	275	264	0.01
57	B	132	127	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43948.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 42164.4 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 QCISD/cc-pVDZ

A	B	C
0.10370	0.09413	0.05678

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.781
C2	0.725	1.093	0.966
C3	-0.725	-1.093	0.966
C4	0.000	1.575	-0.308
C5	0.000	-1.575	-0.308
C6	0.302	0.707	-1.546
C7	-0.302	-0.707	-1.546
H8	-0.744	0.478	2.449
H9	0.744	-0.478	2.449
H10	1.730	0.731	0.670
H11	-1.730	-0.731	0.670
H12	0.904	1.953	1.638
H13	-0.904	-1.953	1.638
H14	0.330	2.607	-0.532
H15	-0.330	-2.607	-0.532
H16	-1.094	1.633	-0.134
H17	1.094	-1.633	-0.134
H18	1.404	0.631	-1.649
H19	-1.404	-0.631	-1.649
H20	-0.055	1.233	-2.453
H21	0.055	-1.233	-2.453

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		1.5439	1.5439	2.6161	2.6161	3.4145	3.4145	1.1080	1.1080	2.1818	2.1818	2.1573	2.1573	3.5010	3.5010	2.7444	2.7444	3.7591	3.7591	4.4102	4.4102
C2	1.5439		2.6224	1.5429	3.0438	2.5760	3.2562	2.1756	2.1604	1.1085	3.0719	1.1069	3.5193	2.1664	4.1289	2.1932	2.9626	2.7405	3.7866	3.5095	4.1890
C3	1.5439	2.6224		3.0438	1.5429	3.2562	2.5760	2.1604	2.1756	3.0719	1.1085	3.5193	1.1069	4.1289	2.1664	2.9626	2.1932	3.7866	2.7405	4.1890	3.5095
C4	2.6161	1.5429	3.0438		3.1496	1.5412	2.6137	3.0591	3.5169	2.1587	3.0436	2.1796	4.1298	1.1070	4.2012	1.1094	3.3937	2.1585	2.9384	2.1725	3.5340
C5	2.6161	3.0438	1.5429	3.1496		2.6137	1.5412	3.5169	3.0591	3.0436	2.1587	4.1298	2.1796	4.2012	1.1070	3.3937	1.1094	2.9384	2.1585	3.5340	2.1725
C6	3.4145	2.5760	3.2562	1.5412	2.6137		1.5381	4.1357	4.1903	2.6359	3.3322	3.4721	4.3213	2.1537	3.5235	2.1903	2.8456	1.1098	2.1707	1.1078	2.1564
C7	3.4145	3.2562	2.5760	2.6137	1.5412	1.5381		4.1903	4.1357	3.3322	2.6359	4.3213	3.4721	3.5235	2.1537	2.8456	2.1903	2.1707	1.1098	2.1564	1.1078
H8	1.1080	2.1756	2.1604	3.0591	3.5169	4.1357	4.1903		1.7679	3.0572	2.3662	2.3558	2.5678	3.8176	4.3100	2.8514	3.8088	4.6288	4.2960	5.0073	5.2532
H9	1.1080	2.1604	2.1756	3.5169	3.0591	4.1903	4.1357	1.7679		2.3662	3.0572	2.5678	2.3558	4.3100	3.8176	3.8088	2.8514	4.2960	4.6288	5.2532	5.0073
H10	2.1818	1.1085	3.0719	2.1587	3.0436	2.6359	3.3322	3.0572	2.3662		3.7553	1.7646	3.8834	2.6313	4.1026	3.0715	2.5764	2.3432	4.1291	3.6318	4.0512
H11	2.1818	3.0719	1.1085	3.0436	2.1587	3.3322	2.6359	2.3662	3.0572	3.7553		3.8834	1.7646	4.1026	2.6313	2.5764	3.0715	4.1291	2.3432	4.0512	3.6318
H12	2.1573	1.1069	3.5193	2.1796	4.1298	3.4721	4.3213	2.3558	2.5678	1.7646	3.8834		4.3051	2.3385	5.1996	2.6907	4.0050	3.5781	4.7763	4.2637	5.2551
H13	2.1573	3.5193	1.1069	4.1298	2.1796	4.3213	3.4721	2.5678	2.3558	3.8834	1.7646	4.3051		5.1996	2.3385	4.0050	2.6907	4.7763	3.5781	5.2551	4.2637
H14	3.5010	2.1664	4.1289	1.1070	4.2012	2.1537	3.5235	3.8176	4.3100	2.6313	4.1026	2.3385	5.1996		5.2564	1.7711	4.3269	2.5111	3.8395	2.3930	4.3031
H15	3.5010	4.1289	2.1664	4.2012	1.1070	3.5235	2.1537	4.3100	3.8176	4.1026	2.6313	5.1996	2.3385	5.2564		4.3269	1.7711	3.8395	2.5111	4.3031	2.3930
H16	2.7444	2.1932	2.9626	1.1094	3.3937	2.1903	2.8456	2.8514	3.8088	3.0715	2.5764	2.6907	4.0050	1.7711	4.3269		3.9313	3.0884	2.7412	2.5719	3.8618
H17	2.7444	2.9626	2.1932	3.3937	1.1094	2.8456	2.1903	3.8088	2.8514	2.5764	3.0715	4.0050	2.6907	4.3269	1.7711	3.9313		2.7412	3.0884	3.8618	2.5719
H18	3.7591	2.7405	3.7866	2.1585	2.9384	1.1098	2.1707	4.6288	4.2960	2.3432	4.1291	3.5781	4.7763	2.5111	3.8395	3.0884	2.7412		3.0788	1.7720	2.4376
H19	3.7591	3.7866	2.7405	2.9384	2.1585	2.1707	1.1098	4.2960	4.6288	4.1291	2.3432	4.7763	3.5781	3.8395	2.5111	2.7412	3.0884	3.0788		2.4376	1.7720
H20	4.4102	3.5095	4.1890	2.1725	3.5340	1.1078	2.1564	5.0073	5.2532	3.6318	4.0512	4.2637	5.2551	2.3930	4.3031	2.5719	3.8618	1.7720	2.4376		2.4693
H21	4.4102	4.1890	3.5095	3.5340	2.1725	2.1564	1.1078	5.2532	5.0073	4.0512	3.6318	5.2551	4.2637	4.3031	2.3930	3.8618	2.5719	2.4376	1.7720	2.4693

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.889	C1	C2	H10	109.595
C1	C2	H12	107.804	C1	C3	C5	115.889
C1	C3	H11	109.595	C1	C3	H13	107.804
C2	C1	C3	116.272	C2	C1	H8	109.144
C2	C1	H9	107.977	C2	C4	C6	113.288
C2	C4	H14	108.558	C2	C4	H16	110.500
C3	C1	H8	107.977	C3	C1	H9	109.144
C3	C5	C7	113.288	C3	C5	H15	108.558
C3	C5	H17	110.500	C4	C2	H10	107.890
C4	C2	H12	109.586	C4	C6	C7	116.160
C4	C6	H18	107.913	C4	C6	H20	109.101
C5	C3	H11	107.890	C5	C3	H13	109.586
C5	C7	C6	116.160	C5	C7	H19	107.913
C5	C7	H21	109.101	C6	C4	H14	107.706
C6	C4	H16	110.389	C6	C7	H19	109.052
C6	C7	H21	108.076	C7	C5	H15	107.706
C7	C5	H17	110.389	C7	C6	H18	109.052
C7	C6	H20	108.076	H8	C1	H9	105.839
H10	C2	H12	105.599	H11	C3	H13	105.599
H14	C4	H16	106.087	H15	C5	H17	106.087
H18	C6	H20	106.087	H19	C7	H21	106.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)