CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-275.193991
Energy at 298.15K	-275.210798
HF Energy	-275.193991
Nuclear repulsion energy	329.870440

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2959	6.37
2	A	3088	2949	40.24
3	A	3081	2943	67.19
4	A	3057	2919	21.52
5	A	3046	2909	1.49
6	A	3043	2906	14.65
7	A	3031	2894	16.02
8	A	1517	1449	0.44
9	A	1504	1436	8.49
10	A	1493	1426	0.02
11	A	1490	1423	0.40
12	A	1412	1349	0.00
13	A	1406	1343	0.50
14	A	1392	1330	0.49
15	A	1326	1266	0.07
16	A	1317	1258	1.61
17	A	1247	1191	0.35
18	A	1237	1181	0.09
19	A	1139	1087	0.02
20	A	1066	1018	0.58
21	A	1034	988	0.02
22	A	970	927	1.87
23	A	861	822	0.20
24	A	846	808	2.02
25	A	744	711	0.01
26	A	519	496	0.20
27	A	404	386	0.00
28	A	310	297	0.00
29	A	171	164	0.00
30	B	3104	2964	110.66
31	B	3093	2954	125.09
32	B	3086	2948	37.84
33	B	3077	2939	11.25
34	B	3050	2913	45.89
35	B	3043	2906	25.78
36	B	3033	2896	28.19
37	B	1511	1443	24.86
38	B	1493	1426	9.01
39	B	1489	1422	2.28
40	B	1408	1344	0.38
41	B	1402	1339	0.10
42	B	1393	1330	0.22
43	B	1365	1304	0.17
44	B	1324	1264	0.74
45	B	1242	1186	0.73
46	B	1219	1164	1.16
47	B	1154	1102	0.24
48	B	1048	1001	0.64
49	B	1029	983	0.61
50	B	973	929	2.74
51	B	877	837	0.42
52	B	822	785	3.41
53	B	738	705	1.55
54	B	496	474	0.24
55	B	338	323	0.02
56	B	273	261	0.10
57	B	118	113	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44023.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 42042.3 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 wB97X-D/TZVP

A	B	C
0.10543	0.09539	0.05758

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.768
C2	0.712	1.093	0.965
C3	-0.712	-1.093	0.965
C4	0.000	1.559	-0.311
C5	0.000	-1.559	-0.311
C6	0.311	0.699	-1.538
C7	-0.311	-0.699	-1.538
H8	-0.737	0.466	2.428
H9	0.737	-0.466	2.428
H10	1.717	0.756	0.688
H11	-1.717	-0.756	0.688
H12	0.865	1.944	1.633
H13	-0.865	-1.944	1.633
H14	0.311	2.583	-0.534
H15	-0.311	-2.583	-0.534
H16	-1.082	1.605	-0.146
H17	1.082	-1.605	-0.146
H18	1.396	0.590	-1.626
H19	-1.396	-0.590	-1.626
H20	-0.028	1.207	-2.444
H21	0.028	-1.207	-2.444

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		1.5320	1.5320	2.5983	2.5983	3.3925	3.3925	1.0941	1.0941	2.1643	2.1643	2.1318	2.1318	3.4740	3.4740	2.7220	2.7220	3.7171	3.7171	4.3810	4.3810
C2	1.5320		2.6095	1.5332	3.0282	2.5645	3.2435	2.1530	2.1389	1.0953	3.0654	1.0926	3.4869	2.1511	4.1000	2.1712	2.9415	2.7265	3.7406	3.4897	4.1685
C3	1.5320	2.6095		3.0282	1.5332	3.2435	2.5645	2.1389	2.1530	3.0654	1.0953	3.4869	1.0926	4.1000	2.1511	2.9415	2.1712	3.7406	2.7265	4.1685	3.4897
C4	2.5983	1.5332	3.0282		3.1184	1.5302	2.5886	3.0399	3.4854	2.1426	3.0508	2.1625	4.0987	1.0932	4.1600	1.0957	3.3485	2.1491	2.8810	2.1619	3.4933
C5	2.5983	3.0282	1.5332	3.1184		2.5886	1.5302	3.4854	3.0399	3.0508	2.1426	4.0987	2.1625	4.1600	1.0932	3.3485	1.0957	2.8810	2.1491	3.4933	2.1619
C6	3.3925	2.5645	3.2435	1.5302	2.5886		1.5304	4.1086	4.1552	2.6331	3.3446	3.4512	4.2922	2.1345	3.4879	2.1680	2.8001	1.0939	2.1415	1.0931	2.1295
C7	3.3925	3.2435	2.5645	2.5886	1.5302	1.5304		4.1552	4.1086	3.3446	2.6331	4.2922	3.4512	3.4879	2.1345	2.8001	2.1680	2.1415	1.0939	2.1295	1.0931
H8	1.0941	2.1530	2.1389	3.0399	3.4854	4.1086	4.1552		1.7443	3.0221	2.3411	2.3199	2.5408	3.7892	4.2728	2.8359	3.7718	4.5832	4.2414	4.9787	5.2079
H9	1.0941	2.1389	2.1530	3.4854	3.0399	4.1552	4.1086	1.7443		2.3411	3.0221	2.5408	2.3199	4.2728	3.7892	3.7718	2.8359	4.2414	4.5832	5.2079	4.9787
H10	2.1643	1.0953	3.0654	2.1426	3.0508	2.6331	3.3446	3.0221	2.3411		3.7521	1.7403	3.8534	2.6094	4.0938	3.0416	2.5837	2.3427	4.1064	3.6138	4.0640
H11	2.1643	3.0654	1.0953	3.0508	2.1426	3.3446	2.6331	2.3411	3.0221	3.7521		3.8534	1.7403	4.0938	2.6094	2.5837	3.0416	4.1064	2.3427	4.0640	3.6138
H12	2.1318	1.0926	3.4869	2.1625	4.0987	3.4512	4.2922	2.3199	2.5408	1.7403	3.8534		4.2551	2.3271	5.1551	2.6593	3.9760	3.5693	4.7075	4.2384	5.2203
H13	2.1318	3.4869	1.0926	4.0987	2.1625	4.2922	3.4512	2.5408	2.3199	3.8534	1.7403	4.2551		5.1551	2.3271	3.9760	2.6593	4.7075	3.5693	5.2203	4.2384
H14	3.4740	2.1511	4.1000	1.0932	4.1600	2.1345	3.4879	3.7892	4.2728	2.6094	4.0938	2.3271	5.1551		5.2035	1.7460	4.2765	2.5181	3.7653	2.3777	4.2534
H15	3.4740	4.1000	2.1511	4.1600	1.0932	3.4879	2.1345	4.2728	3.7892	4.0938	2.6094	5.1551	2.3271	5.2035		4.2765	1.7460	3.7653	2.5181	4.2534	2.3777
H16	2.7220	2.1712	2.9415	1.0957	3.3485	2.1680	2.8001	2.8359	3.7718	3.0416	2.5837	2.6593	3.9760	1.7460	4.2765		3.8720	3.0602	2.6667	2.5592	3.7979
H17	2.7220	2.9415	2.1712	3.3485	1.0957	2.8001	2.1680	3.7718	2.8359	2.5837	3.0416	3.9760	2.6593	4.2765	1.7460	3.8720		2.6667	3.0602	3.7979	2.5592
H18	3.7171	2.7265	3.7406	2.1491	2.8810	1.0939	2.1415	4.5832	4.2414	2.3427	4.1064	3.5693	4.7075	2.5181	3.7653	3.0602	2.6667		3.0318	1.7545	2.4021
H19	3.7171	3.7406	2.7265	2.8810	2.1491	2.1415	1.0939	4.2414	4.5832	4.1064	2.3427	4.7075	3.5693	3.7653	2.5181	2.6667	3.0602	3.0318		2.4021	1.7545
H20	4.3810	3.4897	4.1685	2.1619	3.4933	1.0931	2.1295	4.9787	5.2079	3.6138	4.0640	4.2384	5.2203	2.3777	4.2534	2.5592	3.7979	1.7545	2.4021		2.4150
H21	4.3810	4.1685	3.4897	3.4933	2.1619	2.1295	1.0931	5.2079	4.9787	4.0640	3.6138	5.2203	4.2384	4.2534	2.3777	3.7979	2.5592	2.4021	1.7545	2.4150

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.915	C1	C2	H10	109.809
C1	C2	H12	107.439	C1	C3	C5	115.915
C1	C3	H11	109.809	C1	C3	H13	107.439
C2	C1	C3	116.779	C2	C1	H8	108.999
C2	C1	H9	107.903	C2	C4	C6	113.675
C2	C4	H14	108.820	C2	C4	H16	110.251
C3	C1	H8	107.903	C3	C1	H9	108.999
C3	C5	C7	113.675	C3	C5	H15	108.820
C3	C5	H17	110.251	C4	C2	H10	108.046
C4	C2	H12	109.740	C4	C6	C7	115.512
C4	C6	H18	108.826	C4	C6	H20	109.874
C5	C3	H11	108.046	C5	C3	H13	109.740
C5	C7	C6	115.512	C5	C7	H19	108.826
C5	C7	H21	109.874	C6	C4	H14	107.735
C6	C4	H16	110.205	C6	C7	H19	108.230
C6	C7	H21	107.349	C7	C5	H15	107.735
C7	C5	H17	110.205	C7	C6	H18	108.230
C7	C6	H20	107.349	H8	C1	H9	105.716
H10	C2	H12	105.391	H11	C3	H13	105.391
H14	C4	H16	105.812	H15	C5	H17	105.812
H18	C6	H20	106.687	H19	C7	H21	106.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.225
3	C	-0.225
4	C	-0.208
5	C	-0.208
6	C	-0.268
7	C	-0.268
8	H	0.123
9	H	0.123
10	H	0.112
11	H	0.112
12	H	0.135
13	H	0.135
14	H	0.130
15	H	0.130
16	H	0.111
17	H	0.111
18	H	0.116
19	H	0.116
20	H	0.125
21	H	0.125

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	-0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.612	-0.136	0.000
y	-0.136	-46.582	0.000
z	0.000	0.000	-47.013

Traceless
	x	y	z
x	0.185	-0.136	0.000
y	-0.136	0.231	0.000
z	0.000	0.000	-0.416

Polar
3z²-r²	-0.832
x²-y²	-0.030
xy	-0.136
xz	0.000
yz	0.000

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

	x	y	z
x	10.729	0.388	0.000
y	0.388	12.007	0.000
z	0.000	0.000	12.397

<r²> (average value of r²) Å²

<r²>	227.244
(<r²>)^1/2	15.075

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)