CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-273.328784
Energy at 298.15K	-273.345975
HF Energy	-273.328784
Nuclear repulsion energy	329.823917

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	2890	6.34
2	A	3175	2878	75.44
3	A	3169	2873	107.60
4	A	3159	2863	18.88
5	A	3143	2849	0.97
6	A	3138	2844	15.34
7	A	3134	2841	4.24
8	A	1635	1482	0.26
9	A	1620	1468	4.55
10	A	1610	1459	0.18
11	A	1606	1456	0.04
12	A	1529	1386	0.40
13	A	1520	1378	0.82
14	A	1502	1361	1.96
15	A	1420	1287	0.19
16	A	1411	1279	1.94
17	A	1334	1209	0.91
18	A	1321	1197	0.14
19	A	1191	1080	0.01
20	A	1135	1028	0.15
21	A	1080	979	0.01
22	A	1040	942	1.42
23	A	919	833	0.41
24	A	878	796	0.86
25	A	775	702	0.00
26	A	558	506	0.09
27	A	416	377	0.00
28	A	332	301	0.00
29	A	179	162	0.00
30	B	3196	2897	213.23
31	B	3182	2884	183.03
32	B	3175	2878	60.95
33	B	3161	2865	11.87
34	B	3146	2851	18.73
35	B	3138	2845	19.32
36	B	3133	2839	20.41
37	B	1627	1474	14.11
38	B	1614	1462	6.27
39	B	1606	1455	0.57
40	B	1520	1378	1.79
41	B	1516	1374	0.24
42	B	1505	1364	0.94
43	B	1477	1339	0.14
44	B	1411	1279	1.10
45	B	1332	1207	0.84
46	B	1306	1184	1.62
47	B	1211	1097	0.04
48	B	1111	1007	0.47
49	B	1074	974	0.37
50	B	1044	946	2.67
51	B	931	844	0.48
52	B	865	784	1.80
53	B	795	721	0.95
54	B	526	476	0.34
55	B	355	322	0.02
56	B	294	267	0.02
57	B	128	116	0.03

Unscaled Zero Point Vibrational Energy (zpe) 46247.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 41918.2 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 HF/Def2TZVPP

A	B	C
0.10452	0.09569	0.05717

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.770
C2	0.707	1.098	0.967
C3	-0.707	-1.098	0.967
C4	0.000	1.562	-0.314
C5	0.000	-1.562	-0.314
C6	0.309	0.697	-1.538
C7	-0.309	-0.697	-1.538
H8	-0.735	0.456	2.427
H9	0.735	-0.456	2.427
H10	1.709	0.771	0.702
H11	-1.709	-0.771	0.702
H12	0.848	1.942	1.633
H13	-0.848	-1.942	1.633
H14	0.316	2.575	-0.538
H15	-0.316	-2.575	-0.538
H16	-1.075	1.616	-0.155
H17	1.075	-1.616	-0.155
H18	1.385	0.591	-1.631
H19	-1.385	-0.591	-1.631
H20	-0.031	1.200	-2.438
H21	0.031	-1.200	-2.438

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		1.5331	1.5331	2.6038	2.6038	3.3953	3.3953	1.0864	1.0864	2.1581	2.1581	2.1234	2.1234	3.4727	3.4727	2.7335	2.7335	3.7190	3.7190	4.3762	4.3762
C2	1.5331		2.6117	1.5346	3.0351	2.5684	3.2452	2.1503	2.1324	1.0868	3.0661	1.0847	3.4788	2.1449	4.0992	2.1685	2.9593	2.7320	3.7382	3.4857	4.1632
C3	1.5331	2.6117		3.0351	1.5346	3.2452	2.5684	2.1324	2.1503	3.0661	1.0868	3.4788	1.0847	4.0992	2.1449	2.9593	2.1685	3.7382	2.7320	4.1632	3.4857
C4	2.6038	1.5346	3.0351		3.1231	1.5307	2.5880	3.0449	3.4817	2.1393	3.0647	2.1571	4.0968	1.0854	4.1549	1.0877	3.3580	2.1437	2.8782	2.1555	3.4845
C5	2.6038	3.0351	1.5346	3.1231		2.5880	1.5307	3.4817	3.0449	3.0647	2.1393	4.0968	2.1571	4.1549	1.0854	3.3580	1.0877	2.8782	2.1437	3.4845	2.1555
C6	3.3953	2.5684	3.2452	1.5307	2.5880		1.5249	4.1075	4.1516	2.6429	3.3533	3.4497	4.2852	2.1279	3.4786	2.1613	2.8020	1.0854	2.1294	1.0851	2.1180
C7	3.3953	3.2452	2.5684	2.5880	1.5307	1.5249		4.1516	4.1075	3.3533	2.6429	4.2852	3.4497	3.4786	2.1279	2.8020	2.1613	2.1294	1.0854	2.1180	1.0851
H8	1.0864	2.1503	2.1324	3.0449	3.4817	4.1075	4.1516		1.7311	3.0085	2.3303	2.3115	2.5288	3.7929	4.2610	2.8505	3.7731	4.5799	4.2402	4.9716	5.1960
H9	1.0864	2.1324	2.1503	3.4817	3.0449	4.1516	4.1075	1.7311		2.3303	3.0085	2.5288	2.3115	4.2610	3.7929	3.7731	2.8505	4.2402	4.5799	5.1960	4.9716
H10	2.1581	1.0868	3.0661	2.1393	3.0647	2.6429	3.3533	3.0085	2.3303		3.7499	1.7268	3.8426	2.5946	4.1032	3.0327	2.6140	2.3615	4.1068	3.6153	4.0694
H11	2.1581	3.0661	1.0868	3.0647	2.1393	3.3533	2.6429	2.3303	3.0085	3.7499		3.8426	1.7268	4.1032	2.5946	2.6140	3.0327	4.1068	2.3615	4.0694	3.6153
H12	2.1234	1.0847	3.4788	2.1571	4.0968	3.4497	4.2852	2.3115	2.5288	1.7268	3.8426		4.2380	2.3233	5.1454	2.6457	3.9885	3.5732	4.6958	4.2307	5.2074
H13	2.1234	3.4788	1.0847	4.0968	2.1571	4.2852	3.4497	2.5288	2.3115	3.8426	1.7268	4.2380		5.1454	2.3233	3.9885	2.6457	4.6958	3.5732	5.2074	4.2307
H14	3.4727	2.1449	4.0992	1.0854	4.1549	2.1279	3.4786	3.7929	4.2610	2.5946	4.1032	2.3233	5.1454		5.1892	1.7326	4.2763	2.5049	3.7563	2.3711	4.2361
H15	3.4727	4.0992	2.1449	4.1549	1.0854	3.4786	2.1279	4.2610	3.7929	4.1032	2.5946	5.1454	2.3233	5.1892		4.2763	1.7326	3.7563	2.5049	4.2361	2.3711
H16	2.7335	2.1685	2.9593	1.0877	3.3580	2.1613	2.8020	2.8505	3.7731	3.0327	2.6140	2.6457	3.9885	1.7326	4.2763		3.8812	3.0459	2.6723	2.5446	3.7900
H17	2.7335	2.9593	2.1685	3.3580	1.0877	2.8020	2.1613	3.7731	2.8505	2.6140	3.0327	3.9885	2.6457	4.2763	1.7326	3.8812		2.6723	3.0459	3.7900	2.5446
H18	3.7190	2.7320	3.7382	2.1437	2.8782	1.0854	2.1294	4.5799	4.2402	2.3615	4.1068	3.5732	4.6958	2.5049	3.7563	3.0459	2.6723		3.0110	1.7401	2.3857
H19	3.7190	3.7382	2.7320	2.8782	2.1437	2.1294	1.0854	4.2402	4.5799	4.1068	2.3615	4.6958	3.5732	3.7563	2.5049	2.6723	3.0459	3.0110		2.3857	1.7401
H20	4.3762	3.4857	4.1632	2.1555	3.4845	1.0851	2.1180	4.9716	5.1960	3.6153	4.0694	4.2307	5.2074	2.3711	4.2361	2.5446	3.7900	1.7401	2.3857		2.4008
H21	4.3762	4.1632	3.4857	3.4845	2.1555	2.1180	1.0851	5.1960	4.9716	4.0694	3.6153	5.2074	4.2307	4.2361	2.3711	3.7900	2.5446	2.3857	1.7401	2.4008

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.166	C1	C2	H10	109.748
C1	C2	H12	107.174	C1	C3	C5	116.166
C1	C3	H11	109.748	C1	C3	H13	107.174
C2	C1	C3	116.812	C2	C1	H8	109.155
C2	C1	H9	107.766	C2	C4	C6	113.841
C2	C4	H14	108.699	C2	C4	H16	110.420
C3	C1	H8	107.766	C3	C1	H9	109.155
C3	C5	C7	113.841	C3	C5	H15	108.699
C3	C5	H17	110.420	C4	C2	H10	108.183
C4	C2	H12	109.691	C4	C6	C7	115.770
C4	C6	H18	108.863	C4	C6	H20	109.805
C5	C3	H11	108.183	C5	C3	H13	109.691
C5	C7	C6	115.770	C5	C7	H19	108.863
C5	C7	H21	109.805	C6	C4	H14	107.642
C6	C4	H16	110.118	C6	C7	H19	108.145
C6	C7	H21	107.282	C7	C5	H15	107.642
C7	C5	H17	110.118	C7	C6	H18	108.145
C7	C6	H20	107.282	H8	C1	H9	105.633
H10	C2	H12	105.350	H11	C3	H13	105.350
H14	C4	H16	105.753	H15	C5	H17	105.753
H18	C6	H20	106.584	H19	C7	H21	106.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.068
3	C	-0.068
4	C	-0.094
5	C	-0.094
6	C	-0.083
7	C	-0.083
8	H	0.043
9	H	0.043
10	H	0.035
11	H	0.035
12	H	0.060
13	H	0.060
14	H	0.059
15	H	0.059
16	H	0.036
17	H	0.036
18	H	0.029
19	H	0.029
20	H	0.051
21	H	0.051

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.008	0.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.806	-0.212	0.000
y	-0.212	-47.121	0.000
z	0.000	0.000	-47.588

Traceless
	x	y	z
x	0.548	-0.212	0.000
y	-0.212	0.076	0.000
z	0.000	0.000	-0.624

Polar
3z²-r²	-1.248
x²-y²	0.315
xy	-0.212
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.264	0.403	0.000
y	0.403	11.655	0.000
z	0.000	0.000	11.989

<r²> (average value of r²) Å²

<r²>	228.294
(<r²>)^1/2	15.109

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)