CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-274.490128
Energy at 298.15K	-274.506972
HF Energy	-273.262942
Nuclear repulsion energy	329.235387

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	2953	5.14
2	A	3110	2947	17.28
3	A	3102	2939	61.05
4	A	3079	2917	18.32
5	A	3069	2908	6.67
6	A	3064	2903	7.37
7	A	3062	2901	15.79
8	A	1544	1463	0.15
9	A	1529	1449	3.38
10	A	1519	1439	0.03
11	A	1518	1438	0.10
12	A	1431	1356	0.42
13	A	1426	1351	1.00
14	A	1405	1331	2.13
15	A	1338	1268	0.07
16	A	1327	1257	1.61
17	A	1253	1187	0.62
18	A	1241	1175	0.12
19	A	1151	1090	0.05
20	A	1069	1013	0.27
21	A	1046	991	0.01
22	A	981	930	1.41
23	A	867	821	0.07
24	A	856	811	1.45
25	A	754	714	0.01
26	A	518	491	0.18
27	A	400	379	0.00
28	A	308	292	0.00
29	A	172	163	0.00
30	B	3126	2962	101.79
31	B	3115	2951	66.41
32	B	3109	2945	48.10
33	B	3099	2936	8.21
34	B	3071	2909	28.12
35	B	3067	2906	26.91
36	B	3059	2898	15.30
37	B	1538	1457	14.58
38	B	1521	1441	4.88
39	B	1516	1436	0.61
40	B	1425	1350	2.06
41	B	1416	1342	0.34
42	B	1409	1335	1.07
43	B	1380	1307	0.13
44	B	1330	1260	1.12
45	B	1250	1184	0.47
46	B	1227	1163	1.12
47	B	1167	1105	0.24
48	B	1049	994	0.27
49	B	1038	984	0.48
50	B	984	932	1.87
51	B	883	837	0.33
52	B	831	787	2.31
53	B	747	708	1.18
54	B	497	470	0.32
55	B	334	316	0.04
56	B	275	261	0.08
57	B	134	127	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44426.2 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 42089.3 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 QCISD/6-31G(2df,p)

A	B	C
0.10501	0.09499	0.05744

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

Geometric Data calculated at QCISD/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	0.728	1.082	0.960
C3	-0.728	-1.082	0.960
C4	0.000	1.565	-0.305
C5	0.000	-1.565	-0.305
C6	0.302	0.704	-1.540
C7	-0.302	-0.704	-1.540
H8	-0.732	0.478	2.435
H9	0.732	-0.478	2.435
H10	1.717	0.716	0.663
H11	-1.717	-0.716	0.663
H12	0.914	1.933	1.623
H13	-0.914	-1.933	1.623
H14	0.321	2.589	-0.525
H15	-0.321	-2.589	-0.525
H16	-1.082	1.616	-0.130
H17	1.082	-1.616	-0.130
H18	1.392	0.627	-1.642
H19	-1.392	-0.627	-1.642
H20	-0.051	1.226	-2.437
H21	0.051	-1.226	-2.437

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		1.5378	1.5378	2.6031	2.6031	3.4023	3.4023	1.0956	1.0956	2.1669	2.1669	2.1439	2.1439	3.4773	3.4773	2.7224	2.7224	3.7419	3.7419	4.3865	4.3865
C2	1.5378		2.6087	1.5374	3.0234	2.5643	3.2410	2.1612	2.1471	1.0959	3.0493	1.0948	3.4972	2.1536	4.0967	2.1789	2.9322	2.7234	3.7662	3.4878	4.1624
C3	1.5378	2.6087		3.0234	1.5374	3.2410	2.5643	2.1471	2.1612	3.0493	1.0959	3.4972	1.0948	4.0967	2.1536	2.9322	2.1789	3.7662	2.7234	4.1624	3.4878
C4	2.6031	1.5374	3.0234		3.1305	1.5355	2.6012	3.0371	3.4955	2.1464	3.0148	2.1659	4.0981	1.0950	4.1721	1.0968	3.3650	2.1455	2.9206	2.1588	3.5124
C5	2.6031	3.0234	1.5374	3.1305		2.6012	1.5355	3.4955	3.0371	3.0148	2.1464	4.0981	2.1659	4.1721	1.0950	3.3650	1.0968	2.9206	2.1455	3.5124	2.1588
C6	3.4023	2.5643	3.2410	1.5355	2.6012		1.5324	4.1133	4.1691	2.6186	3.3087	3.4487	4.2946	2.1408	3.5018	2.1759	2.8250	1.0973	2.1569	1.0957	2.1430
C7	3.4023	3.2410	2.5643	2.6012	1.5355	1.5324		4.1691	4.1133	3.3087	2.6186	4.2946	3.4487	3.5018	2.1408	2.8250	2.1759	2.1569	1.0973	2.1430	1.0957
H8	1.0956	2.1612	2.1471	3.0371	3.4955	4.1133	4.1691		1.7493	3.0320	2.3522	2.3423	2.5508	3.7843	4.2816	2.8276	3.7757	4.5988	4.2746	4.9752	5.2198
H9	1.0956	2.1471	2.1612	3.4955	3.0371	4.1691	4.1133	1.7493		2.3522	3.0320	2.5508	2.3423	4.2816	3.7843	3.7757	2.8276	4.2746	4.5988	5.2198	4.9752
H10	2.1669	1.0959	3.0493	2.1464	3.0148	2.6186	3.3087	3.0320	2.3522		3.7203	1.7459	3.8552	2.6203	4.0603	3.0450	2.5441	2.3293	4.0964	3.6047	4.0195
H11	2.1669	3.0493	1.0959	3.0148	2.1464	3.3087	2.6186	2.3522	3.0320	3.7203		3.8552	1.7459	4.0603	2.6203	2.5441	3.0450	4.0964	2.3293	4.0195	3.6047
H12	2.1439	1.0948	3.4972	2.1659	4.0981	3.4487	4.2946	2.3423	2.5508	1.7459	3.8552		4.2771	2.3227	5.1564	2.6756	3.9627	3.5487	4.7471	4.2326	5.2164
H13	2.1439	3.4972	1.0948	4.0981	2.1659	4.2946	3.4487	2.5508	2.3423	3.8552	1.7459	4.2771		5.1564	2.3227	3.9627	2.6756	4.7471	3.5487	5.2164	4.2326
H14	3.4773	2.1536	4.0967	1.0950	4.1721	2.1408	3.5018	3.7843	4.2816	2.6203	4.0603	2.3227	5.1564		5.2171	1.7520	4.2914	2.4981	3.8112	2.3772	4.2757
H15	3.4773	4.0967	2.1536	4.1721	1.0950	3.5018	2.1408	4.2816	3.7843	4.0603	2.6203	5.1564	2.3227	5.2171		4.2914	1.7520	3.8112	2.4981	4.2757	2.3772
H16	2.7224	2.1789	2.9322	1.0968	3.3650	2.1759	2.8250	2.8276	3.7757	3.0450	2.5441	2.6756	3.9627	1.7520	4.2914		3.8898	3.0628	2.7230	2.5563	3.8317
H17	2.7224	2.9322	2.1789	3.3650	1.0968	2.8250	2.1759	3.7757	2.8276	2.5441	3.0450	3.9627	2.6756	4.2914	1.7520	3.8898		2.7230	3.0628	3.8317	2.5563
H18	3.7419	2.7234	3.7662	2.1455	2.9206	1.0973	2.1569	4.5988	4.2746	2.3293	4.0964	3.5487	4.7471	2.4981	3.8112	3.0628	2.7230		3.0534	1.7527	2.4219
H19	3.7419	3.7662	2.7234	2.9206	2.1455	2.1569	1.0973	4.2746	4.5988	4.0964	2.3293	4.7471	3.5487	3.8112	2.4981	2.7230	3.0628	3.0534		2.4219	1.7527
H20	4.3865	3.4878	4.1624	2.1588	3.5124	1.0957	2.1430	4.9752	5.2198	3.6047	4.0195	4.2326	5.2164	2.3772	4.2757	2.5563	3.8317	1.7527	2.4219		2.4542
H21	4.3865	4.1624	3.4878	3.5124	2.1588	2.1430	1.0957	5.2198	4.9752	4.0195	3.6047	5.2164	4.2326	4.2757	2.3772	3.8317	2.5563	2.4219	1.7527	2.4542

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.658	C1	C2	H10	109.580
C1	C2	H12	107.862	C1	C3	C5	115.658
C1	C3	H11	109.580	C1	C3	H13	107.862
C2	C1	C3	116.027	C2	C1	H8	109.150
C2	C1	H9	108.059	C2	C4	C6	113.124
C2	C4	H14	108.628	C2	C4	H16	110.491
C3	C1	H8	108.059	C3	C1	H9	109.150
C3	C5	C7	113.124	C3	C5	H15	108.628
C3	C5	H17	110.491	C4	C2	H10	108.019
C4	C2	H12	109.591	C4	C6	C7	115.965
C4	C6	H18	107.999	C4	C6	H20	109.121
C5	C3	H11	108.019	C5	C3	H13	109.591
C5	C7	C6	115.965	C5	C7	H19	107.999
C5	C7	H21	109.121	C6	C4	H14	107.774
C6	C4	H16	110.395	C6	C7	H19	109.095
C6	C7	H21	108.109	C7	C5	H15	107.774
C7	C5	H17	110.395	C7	C6	H18	109.095
C7	C6	H20	108.109	H8	C1	H9	105.937
H10	C2	H12	105.679	H11	C3	H13	105.679
H14	C4	H16	106.132	H15	C5	H17	106.132
H18	C6	H20	106.119	H19	C7	H21	106.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₄ (cycloheptane)

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

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)