CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-275.123716
Energy at 298.15K	-275.140462
HF Energy	-275.123716
Nuclear repulsion energy	329.326882

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	2944	5.88
2	A	3097	2937	25.98
3	A	3090	2930	78.74
4	A	3065	2907	25.63
5	A	3056	2898	2.94
6	A	3052	2894	6.12
7	A	3047	2889	19.78
8	A	1543	1463	0.30
9	A	1527	1448	5.60
10	A	1517	1439	0.01
11	A	1514	1436	0.30
12	A	1427	1353	0.26
13	A	1420	1347	1.34
14	A	1400	1327	2.24
15	A	1337	1268	0.00
16	A	1327	1258	1.55
17	A	1253	1188	0.52
18	A	1239	1175	0.13
19	A	1147	1088	0.07
20	A	1068	1013	0.50
21	A	1044	990	0.00
22	A	974	924	1.81
23	A	864	819	0.20
24	A	853	809	1.92
25	A	754	715	0.03
26	A	521	494	0.28
27	A	398	377	0.00
28	A	308	292	0.01
29	A	173	164	0.01
30	B	3114	2953	120.75
31	B	3103	2942	90.60
32	B	3096	2936	62.64
33	B	3087	2927	10.17
34	B	3057	2899	41.15
35	B	3052	2895	25.21
36	B	3046	2888	23.64
37	B	1536	1456	19.13
38	B	1519	1441	7.64
39	B	1513	1435	0.70
40	B	1421	1347	2.06
41	B	1412	1339	0.18
42	B	1405	1333	1.76
43	B	1373	1302	0.13
44	B	1330	1261	1.41
45	B	1250	1185	0.63
46	B	1223	1160	1.27
47	B	1164	1104	0.31
48	B	1047	993	0.50
49	B	1036	983	0.53
50	B	978	928	2.42
51	B	882	836	0.39
52	B	829	787	3.05
53	B	744	706	1.59
54	B	492	466	0.34
55	B	335	318	0.06
56	B	275	261	0.11
57	B	116	110	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44275.2 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 41986.2 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 mPW1PW91/6-31G*

A	B	C
0.10475	0.09538	0.05732

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.769
C2	0.711	1.095	0.963
C3	-0.711	-1.095	0.963
C4	0.000	1.569	-0.310
C5	0.000	-1.569	-0.310
C6	0.301	0.702	-1.536
C7	-0.301	-0.702	-1.536
H8	-0.740	0.465	2.433
H9	0.740	-0.465	2.433
H10	1.713	0.748	0.679
H11	-1.713	-0.748	0.679
H12	0.877	1.949	1.630
H13	-0.877	-1.949	1.630
H14	0.328	2.591	-0.533
H15	-0.328	-2.591	-0.533
H16	-1.084	1.631	-0.144
H17	1.084	-1.631	-0.144
H18	1.393	0.624	-1.637
H19	-1.393	-0.624	-1.637
H20	-0.047	1.223	-2.437
H21	0.047	-1.223	-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		1.5343	1.5343	2.6047	2.6047	3.3927	3.3927	1.0970	1.0970	2.1637	2.1637	2.1418	2.1418	3.4817	3.4817	2.7383	2.7383	3.7324	3.7324	4.3810	4.3810
C2	1.5343		2.6106	1.5330	3.0363	2.5627	3.2401	2.1593	2.1429	1.0978	3.0576	1.0964	3.4972	2.1502	4.1112	2.1762	2.9658	2.7285	3.7600	3.4860	4.1681
C3	1.5343	2.6106		3.0363	1.5330	3.2401	2.5627	2.1429	2.1593	3.0576	1.0978	3.4972	1.0964	4.1112	2.1502	2.9658	2.1762	3.7600	2.7285	4.1681	3.4860
C4	2.6047	1.5330	3.0363		3.1373	1.5313	2.5982	3.0477	3.4933	2.1416	3.0458	2.1625	4.1116	1.0965	4.1783	1.0985	3.3825	2.1430	2.9168	2.1558	3.5098
C5	2.6047	3.0363	1.5330	3.1373		2.5982	1.5313	3.4933	3.0477	3.0458	2.1416	4.1116	2.1625	4.1783	1.0965	3.3825	1.0985	2.9168	2.1430	3.5098	2.1558
C6	3.3927	2.5627	3.2401	1.5313	2.5982		1.5280	4.1099	4.1599	2.6273	3.3265	3.4510	4.2941	2.1386	3.4993	2.1723	2.8274	1.0990	2.1537	1.0973	2.1405
C7	3.3927	3.2401	2.5627	2.5982	1.5313	1.5280		4.1599	4.1099	3.3265	2.6273	4.2941	3.4510	3.4993	2.1386	2.8274	2.1723	2.1537	1.0990	2.1405	1.0973
H8	1.0970	2.1593	2.1429	3.0477	3.4933	4.1099	4.1599		1.7479	3.0286	2.3430	2.3373	2.5473	3.8024	4.2780	2.8495	3.7896	4.5972	4.2626	4.9771	5.2136
H9	1.0970	2.1429	2.1593	3.4933	3.0477	4.1599	4.1099	1.7479		2.3430	3.0286	2.5473	2.3373	4.2780	3.8024	3.7896	2.8495	4.2626	4.5972	5.2136	4.9771
H10	2.1637	1.0978	3.0576	2.1416	3.0458	2.6273	3.3265	3.0286	2.3430		3.7378	1.7453	3.8578	2.6048	4.0964	3.0467	2.5945	2.3411	4.1097	3.6103	4.0461
H11	2.1637	3.0576	1.0978	3.0458	2.1416	3.3265	2.6273	2.3430	3.0286	3.7378		3.8578	1.7453	4.0964	2.6048	2.5945	3.0467	4.1097	2.3411	4.0461	3.6103
H12	2.1418	1.0964	3.4972	2.1625	4.1116	3.4510	4.2941	2.3373	2.5473	1.7453	3.8578		4.2744	2.3220	5.1712	2.6635	4.0010	3.5625	4.7373	4.2334	5.2240
H13	2.1418	3.4972	1.0964	4.1116	2.1625	4.2941	3.4510	2.5473	2.3373	3.8578	1.7453	4.2744		5.1712	2.3220	4.0010	2.6635	4.7373	3.5625	5.2240	4.2334
H14	3.4817	2.1502	4.1112	1.0965	4.1783	2.1386	3.4993	3.8024	4.2780	2.6048	4.0964	2.3220	5.1712		5.2230	1.7512	4.3067	2.4938	3.8098	2.3744	4.2717
H15	3.4817	4.1112	2.1502	4.1783	1.0965	3.4993	2.1386	4.2780	3.8024	4.0964	2.6048	5.1712	2.3220	5.2230		4.3067	1.7512	3.8098	2.4938	4.2717	2.3744
H16	2.7383	2.1762	2.9658	1.0985	3.3825	2.1723	2.8274	2.8495	3.7896	3.0467	2.5945	2.6635	4.0010	1.7512	4.3067		3.9171	3.0621	2.7218	2.5497	3.8315
H17	2.7383	2.9658	2.1762	3.3825	1.0985	2.8274	2.1723	3.7896	2.8495	2.5945	3.0467	4.0010	2.6635	4.3067	1.7512	3.9171		2.7218	3.0621	3.8315	2.5497
H18	3.7324	2.7285	3.7600	2.1430	2.9168	1.0990	2.1537	4.5972	4.2626	2.3411	4.1097	3.5625	4.7373	2.4938	3.8098	3.0621	2.7218		3.0524	1.7525	2.4215
H19	3.7324	3.7600	2.7285	2.9168	2.1430	2.1537	1.0990	4.2626	4.5972	4.1097	2.3411	4.7373	3.5625	3.8098	2.4938	2.7218	3.0621	3.0524		2.4215	1.7525
H20	4.3810	3.4860	4.1681	2.1558	3.5098	1.0973	2.1405	4.9771	5.2136	3.6103	4.0461	4.2334	5.2240	2.3744	4.2717	2.5497	3.8315	1.7525	2.4215		2.4471
H21	4.3810	4.1681	3.4860	3.5098	2.1558	2.1405	1.0973	5.2136	4.9771	4.0461	3.6103	5.2240	4.2334	4.2717	2.3744	3.8315	2.5497	2.4215	1.7525	2.4471

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.242	C1	C2	H10	109.456
C1	C2	H12	107.844	C1	C3	C5	116.242
C1	C3	H11	109.456	C1	C3	H13	107.844
C2	C1	C3	116.582	C2	C1	H8	109.156
C2	C1	H9	107.897	C2	C4	C6	113.501
C2	C4	H14	108.571	C2	C4	H16	110.488
C3	C1	H8	107.897	C3	C1	H9	109.156
C3	C5	C7	113.501	C3	C5	H15	108.571
C3	C5	H17	110.488	C4	C2	H10	107.838
C4	C2	H12	109.537	C4	C6	C7	116.264
C4	C6	H18	107.986	C4	C6	H20	109.077
C5	C3	H11	107.838	C5	C3	H13	109.537
C5	C7	C6	116.264	C5	C7	H19	107.986
C5	C7	H21	109.077	C6	C4	H14	107.793
C6	C4	H16	110.303	C6	C7	H19	109.042
C6	C7	H21	108.122	C7	C5	H15	107.793
C7	C5	H17	110.303	C7	C6	H18	109.042
C7	C6	H20	108.122	H8	C1	H9	105.618
H10	C2	H12	105.393	H11	C3	H13	105.393
H14	C4	H16	105.844	H15	C5	H17	105.844
H18	C6	H20	105.865	H19	C7	H21	105.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.320
2	C	-0.323
3	C	-0.323
4	C	-0.319
5	C	-0.319
6	C	-0.318
7	C	-0.318
8	H	0.161
9	H	0.161
10	H	0.159
11	H	0.159
12	H	0.163
13	H	0.163
14	H	0.162
15	H	0.162
16	H	0.159
17	H	0.159
18	H	0.157
19	H	0.157
20	H	0.160
21	H	0.160

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	0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.775	-0.105	0.000
y	-0.105	-45.840	0.000
z	0.000	0.000	-46.183

Traceless
	x	y	z
x	0.236	-0.105	0.000
y	-0.105	0.139	0.000
z	0.000	0.000	-0.375

Polar
3z²-r²	-0.751
x²-y²	0.065
xy	-0.105
xz	0.000
yz	0.000

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

	x	y	z
x	9.550	0.350	0.000
y	0.350	10.819	0.000
z	0.000	0.000	11.120

<r²> (average value of r²) Å²

<r²>	227.579
(<r²>)^1/2	15.086

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)