CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-275.210298
Energy at 298.15K	-275.227058
HF Energy	-275.210298
Nuclear repulsion energy	330.139781

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	2945	5.50
2	A	3079	2938	30.23
3	A	3072	2931	75.57
4	A	3049	2909	23.17
5	A	3040	2900	1.29
6	A	3037	2897	9.51
7	A	3028	2889	16.55
8	A	1513	1443	0.68
9	A	1496	1428	8.19
10	A	1490	1421	0.07
11	A	1486	1418	0.42
12	A	1407	1342	0.17
13	A	1401	1336	0.59
14	A	1383	1320	0.31
15	A	1324	1263	0.03
16	A	1315	1254	1.62
17	A	1240	1183	0.51
18	A	1227	1170	0.01
19	A	1138	1086	0.06
20	A	1059	1011	0.55
21	A	1035	987	0.01
22	A	967	923	1.75
23	A	857	817	0.04
24	A	846	807	2.35
25	A	748	714	0.01
26	A	518	495	0.22
27	A	395	377	0.00
28	A	305	291	0.01
29	A	171	163	0.00
30	B	3095	2953	116.21
31	B	3085	2943	102.46
32	B	3078	2937	51.06
33	B	3068	2927	10.20
34	B	3042	2902	39.03
35	B	3035	2896	21.53
36	B	3029	2890	24.63
37	B	1507	1438	23.64
38	B	1489	1421	10.96
39	B	1484	1416	0.64
40	B	1403	1338	0.70
41	B	1393	1329	0.02
42	B	1387	1323	0.43
43	B	1361	1299	0.14
44	B	1316	1256	0.95
45	B	1236	1179	0.71
46	B	1214	1159	1.19
47	B	1153	1100	0.33
48	B	1041	993	0.56
49	B	1028	980	0.65
50	B	971	926	2.82
51	B	873	833	0.38
52	B	823	785	3.61
53	B	738	704	1.53
54	B	486	464	0.35
55	B	333	318	0.04
56	B	274	261	0.10
57	B	113	108	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43883.6 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 41865.0 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/TZVP

A	B	C
0.10534	0.09578	0.05760

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.766
C2	0.710	1.091	0.961
C3	-0.710	-1.091	0.961
C4	0.000	1.564	-0.309
C5	0.000	-1.564	-0.309
C6	0.300	0.701	-1.533
C7	-0.300	-0.701	-1.533
H8	-0.738	0.465	2.428
H9	0.738	-0.465	2.428
H10	1.708	0.744	0.676
H11	-1.708	-0.744	0.676
H12	0.877	1.943	1.625
H13	-0.877	-1.943	1.625
H14	0.326	2.584	-0.531
H15	-0.326	-2.584	-0.531
H16	-1.081	1.625	-0.143
H17	1.081	-1.625	-0.143
H18	1.389	0.623	-1.633
H19	-1.389	-0.623	-1.633
H20	-0.047	1.220	-2.432
H21	0.047	-1.220	-2.432

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		1.5308	1.5308	2.5985	2.5985	3.3862	3.3862	1.0943	1.0943	2.1588	2.1588	2.1367	2.1367	3.4726	3.4726	2.7304	2.7304	3.7251	3.7251	4.3718	4.3718
C2	1.5308		2.6034	1.5295	3.0273	2.5571	3.2325	2.1541	2.1385	1.0948	3.0489	1.0934	3.4881	2.1447	4.0991	2.1706	2.9551	2.7220	3.7516	3.4779	4.1580
C3	1.5308	2.6034		3.0273	1.5295	3.2325	2.5571	2.1385	2.1541	3.0489	1.0948	3.4881	1.0934	4.0991	2.1447	2.9551	2.1706	3.7516	2.7220	4.1580	3.4779
C4	2.5985	1.5295	3.0273		3.1278	1.5279	2.5916	3.0401	3.4854	2.1358	3.0355	2.1571	4.0999	1.0936	4.1666	1.0956	3.3712	2.1376	2.9100	2.1508	3.5013
C5	2.5985	3.0273	1.5295	3.1278		2.5916	1.5279	3.4854	3.0401	3.0355	2.1358	4.0999	2.1571	4.1666	1.0936	3.3712	1.0956	2.9100	2.1376	3.5013	2.1508
C6	3.3862	2.5571	3.2325	1.5279	2.5916		1.5244	4.1014	4.1518	2.6201	3.3169	3.4425	4.2836	2.1338	3.4907	2.1669	2.8194	1.0962	2.1488	1.0944	2.1356
C7	3.3862	3.2325	2.5571	2.5916	1.5279	1.5244		4.1518	4.1014	3.3169	2.6201	4.2836	3.4425	3.4907	2.1338	2.8194	2.1669	2.1488	1.0962	2.1356	1.0944
H8	1.0943	2.1541	2.1385	3.0401	3.4854	4.1014	4.1518		1.7433	3.0215	2.3390	2.3320	2.5419	3.7915	4.2679	2.8415	3.7793	4.5871	4.2546	4.9661	5.2026
H9	1.0943	2.1385	2.1541	3.4854	3.0401	4.1518	4.1014	1.7433		2.3390	3.0215	2.5419	2.3320	4.2679	3.7915	3.7793	2.8415	4.2546	4.5871	5.2026	4.9661
H10	2.1588	1.0948	3.0489	2.1358	3.0355	2.6201	3.3169	3.0215	2.3390		3.7266	1.7407	3.8478	2.5988	4.0827	3.0381	2.5835	2.3345	4.0985	3.6006	4.0343
H11	2.1588	3.0489	1.0948	3.0355	2.1358	3.3169	2.6201	2.3390	3.0215	3.7266		3.8478	1.7407	4.0827	2.5988	2.5835	3.0381	4.0985	2.3345	4.0343	3.6006
H12	2.1367	1.0934	3.4881	2.1571	4.0999	3.4425	4.2836	2.3320	2.5419	1.7407	3.8478		4.2641	2.3154	5.1565	2.6577	3.9874	3.5527	4.7266	4.2228	5.2108
H13	2.1367	3.4881	1.0934	4.0999	2.1571	4.2836	3.4425	2.5419	2.3320	3.8478	1.7407	4.2641		5.1565	2.3154	3.9874	2.6577	4.7266	3.5527	5.2108	4.2228
H14	3.4726	2.1447	4.0991	1.0936	4.1666	2.1338	3.4907	3.7915	4.2679	2.5988	4.0827	2.3154	5.1565		5.2088	1.7465	4.2936	2.4882	3.8006	2.3690	4.2618
H15	3.4726	4.0991	2.1447	4.1666	1.0936	3.4907	2.1338	4.2679	3.7915	4.0827	2.5988	5.1565	2.3154	5.2088		4.2936	1.7465	3.8006	2.4882	4.2618	2.3690
H16	2.7304	2.1706	2.9551	1.0956	3.3712	2.1669	2.8194	2.8415	3.7793	3.0381	2.5835	2.6577	3.9874	1.7465	4.2936		3.9035	3.0541	2.7147	2.5439	3.8214
H17	2.7304	2.9551	2.1706	3.3712	1.0956	2.8194	2.1669	3.7793	2.8415	2.5835	3.0381	3.9874	2.6577	4.2936	1.7465	3.9035		2.7147	3.0541	3.8214	2.5439
H18	3.7251	2.7220	3.7516	2.1376	2.9100	1.0962	2.1488	4.5871	4.2546	2.3345	4.0985	3.5527	4.7266	2.4882	3.8006	3.0541	2.7147		3.0453	1.7479	2.4162
H19	3.7251	3.7516	2.7220	2.9100	2.1376	2.1488	1.0962	4.2546	4.5871	4.0985	2.3345	4.7266	3.5527	3.8006	2.4882	2.7147	3.0541	3.0453		2.4162	1.7479
H20	4.3718	3.4779	4.1580	2.1508	3.5013	1.0944	2.1356	4.9661	5.2026	3.6006	4.0343	4.2228	5.2108	2.3690	4.2618	2.5439	3.8214	1.7479	2.4162		2.4421
H21	4.3718	4.1580	3.4779	3.5013	2.1508	2.1356	1.0944	5.2026	4.9661	4.0343	3.6006	5.2108	4.2228	4.2618	2.3690	3.8214	2.5439	2.4162	1.7479	2.4421

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.226	C1	C2	H10	109.489
C1	C2	H12	107.857	C1	C3	C5	116.226
C1	C3	H11	109.489	C1	C3	H13	107.857
C2	C1	C3	116.492	C2	C1	H8	109.158
C2	C1	H9	107.948	C2	C4	C6	113.521
C2	C4	H14	108.560	C2	C4	H16	110.470
C3	C1	H8	107.948	C3	C1	H9	109.158
C3	C5	C7	113.521	C3	C5	H15	108.560
C3	C5	H17	110.470	C4	C2	H10	107.800
C4	C2	H12	109.535	C4	C6	C7	116.224
C4	C6	H18	107.964	C4	C6	H20	109.095
C5	C3	H11	107.800	C5	C3	H13	109.535
C5	C7	C6	116.224	C5	C7	H19	107.964
C5	C7	H21	109.095	C6	C4	H14	107.820
C6	C4	H16	110.286	C6	C7	H19	109.069
C6	C7	H21	108.146	C7	C5	H15	107.820
C7	C5	H17	110.286	C7	C6	H18	109.069
C7	C6	H20	108.146	H8	C1	H9	105.605
H10	C2	H12	105.406	H11	C3	H13	105.406
H14	C4	H16	105.843	H15	C5	H17	105.843
H18	C6	H20	105.861	H19	C7	H21	105.861

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.266
2	C	-0.228
3	C	-0.228
4	C	-0.201
5	C	-0.201
6	C	-0.255
7	C	-0.255
8	H	0.117
9	H	0.117
10	H	0.110
11	H	0.110
12	H	0.129
13	H	0.129
14	H	0.124
15	H	0.124
16	H	0.107
17	H	0.107
18	H	0.111
19	H	0.111
20	H	0.120
21	H	0.120

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	-0.005	0.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.481	-0.141	0.000
y	-0.141	-46.527	0.000
z	0.000	0.000	-46.968

Traceless
	x	y	z
x	0.267	-0.141	0.000
y	-0.141	0.197	0.000
z	0.000	0.000	-0.464

Polar
3z²-r²	-0.927
x²-y²	0.046
xy	-0.141
xz	0.000
yz	0.000

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

	x	y	z
x	10.652	0.412	0.000
y	0.412	12.038	0.000
z	0.000	0.000	12.434

<r²> (average value of r²) Å²

<r²>	227.044
(<r²>)^1/2	15.068

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: mPW1PW91/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: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)