CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-275.107013
Energy at 298.15K	-275.123719
HF Energy	-275.107013
Nuclear repulsion energy	328.781185

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	2956	6.21
2	A	3078	2950	24.27
3	A	3070	2942	74.39
4	A	3044	2918	27.40
5	A	3035	2909	3.58
6	A	3032	2906	5.27
7	A	3026	2900	21.58
8	A	1517	1454	0.27
9	A	1500	1438	5.18
10	A	1491	1429	0.01
11	A	1488	1427	0.35
12	A	1406	1347	0.29
13	A	1399	1341	1.23
14	A	1379	1322	2.48
15	A	1320	1265	0.01
16	A	1310	1256	1.50
17	A	1237	1185	0.56
18	A	1223	1172	0.13
19	A	1133	1086	0.07
20	A	1056	1012	0.45
21	A	1031	988	0.01
22	A	963	923	1.78
23	A	854	818	0.29
24	A	842	807	1.86
25	A	745	714	0.03
26	A	518	496	0.29
27	A	394	378	0.00
28	A	307	294	0.01
29	A	173	165	0.01
30	B	3094	2965	117.23
31	B	3083	2955	87.13
32	B	3076	2948	60.92
33	B	3067	2940	10.23
34	B	3036	2910	41.04
35	B	3032	2906	28.50
36	B	3025	2899	24.49
37	B	1509	1446	17.88
38	B	1494	1431	7.05
39	B	1487	1425	0.64
40	B	1400	1342	2.06
41	B	1391	1333	0.30
42	B	1385	1327	1.89
43	B	1353	1296	0.14
44	B	1313	1258	1.44
45	B	1234	1183	0.59
46	B	1208	1158	1.27
47	B	1149	1102	0.31
48	B	1035	992	0.53
49	B	1024	981	0.51
50	B	967	927	2.31
51	B	871	835	0.40
52	B	820	786	3.00
53	B	736	705	1.55
54	B	487	466	0.32
55	B	333	320	0.06
56	B	275	263	0.11
57	B	113	109	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43824.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 42001.1 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 B3PW91/6-31G**

A	B	C
0.10430	0.09510	0.05706

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.708	1.100	0.966
C3	-0.708	-1.100	0.966
C4	0.000	1.572	-0.312
C5	0.000	-1.572	-0.312
C6	0.302	0.703	-1.539
C7	-0.302	-0.703	-1.539
H8	-0.742	0.462	2.436
H9	0.742	-0.462	2.436
H10	1.714	0.758	0.685
H11	-1.714	-0.758	0.685
H12	0.869	1.956	1.633
H13	-0.869	-1.956	1.633
H14	0.330	2.595	-0.536
H15	-0.330	-2.595	-0.536
H16	-1.085	1.638	-0.148
H17	1.085	-1.638	-0.148
H18	1.394	0.625	-1.639
H19	-1.394	-0.625	-1.639
H20	-0.045	1.224	-2.441
H21	0.045	-1.224	-2.441

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		1.5368	1.5368	2.6106	2.6106	3.3979	3.3979	1.0978	1.0978	2.1664	2.1664	2.1443	2.1443	3.4882	3.4882	2.7474	2.7474	3.7373	3.7373	4.3875	4.3875
C2	1.5368		2.6166	1.5352	3.0456	2.5679	3.2469	2.1620	2.1453	1.0986	3.0656	1.0971	3.5028	2.1521	4.1211	2.1786	2.9799	2.7348	3.7653	3.4913	4.1769
C3	1.5368	2.6166		3.0456	1.5352	3.2469	2.5679	2.1453	2.1620	3.0656	1.0986	3.5028	1.0971	4.1211	2.1521	2.9799	2.1786	3.7653	2.7348	4.1769	3.4913
C4	2.6106	1.5352	3.0456		3.1450	1.5336	2.6028	3.0556	3.4986	2.1435	3.0599	2.1645	4.1214	1.0973	4.1863	1.0992	3.3929	2.1453	2.9210	2.1582	3.5150
C5	2.6106	3.0456	1.5352	3.1450		2.6028	1.5336	3.4986	3.0556	3.0599	2.1435	4.1214	2.1645	4.1863	1.0973	3.3929	1.0992	2.9210	2.1453	3.5150	2.1582
C6	3.3979	2.5679	3.2469	1.5336	2.6028		1.5302	4.1167	4.1653	2.6349	3.3381	3.4571	4.3011	2.1412	3.5043	2.1748	2.8333	1.0998	2.1562	1.0980	2.1432
C7	3.3979	3.2469	2.5679	2.6028	1.5336	1.5302		4.1653	4.1167	3.3381	2.6349	4.3011	3.4571	3.5043	2.1412	2.8333	2.1748	2.1562	1.0998	2.1432	1.0980
H8	1.0978	2.1620	2.1453	3.0556	3.4986	4.1167	4.1653		1.7482	3.0309	2.3447	2.3391	2.5502	3.8122	4.2830	2.8603	3.7983	4.6039	4.2673	4.9856	5.2200
H9	1.0978	2.1453	2.1620	3.4986	3.0556	4.1653	4.1167	1.7482		2.3447	3.0309	2.5502	2.3391	4.2830	3.8122	3.7983	2.8603	4.2673	4.6039	5.2200	4.9856
H10	2.1664	1.0986	3.0656	2.1435	3.0599	2.6349	3.3381	3.0309	2.3447		3.7481	1.7457	3.8643	2.6037	4.1121	3.0501	2.6137	2.3496	4.1198	3.6171	4.0606
H11	2.1664	3.0656	1.0986	3.0599	2.1435	3.3381	2.6349	2.3447	3.0309	3.7481		3.8643	1.7457	4.1121	2.6037	2.6137	3.0501	4.1198	2.3496	4.0606	3.6171
H12	2.1443	1.0971	3.5028	2.1645	4.1214	3.4571	4.3011	2.3391	2.5502	1.7457	3.8643		4.2797	2.3246	5.1815	2.6631	4.0169	3.5713	4.7419	4.2393	5.2335
H13	2.1443	3.5028	1.0971	4.1214	2.1645	4.3011	3.4571	2.5502	2.3391	3.8643	1.7457	4.2797		5.1815	2.3246	4.0169	2.6631	4.7419	3.5713	5.2335	4.2393
H14	3.4882	2.1521	4.1211	1.0973	4.1863	2.1412	3.5043	3.8122	4.2830	2.6037	4.1121	2.3246	5.1815		5.2313	1.7515	4.3170	2.4959	3.8150	2.3771	4.2769
H15	3.4882	4.1211	2.1521	4.1863	1.0973	3.5043	2.1412	4.2830	3.8122	4.1121	2.6037	5.1815	2.3246	5.2313		4.3170	1.7515	3.8150	2.4959	4.2769	2.3771
H16	2.7474	2.1786	2.9799	1.0992	3.3929	2.1748	2.8333	2.8603	3.7983	3.0501	2.6137	2.6631	4.0169	1.7515	4.3170		3.9296	3.0650	2.7271	2.5518	3.8370
H17	2.7474	2.9799	2.1786	3.3929	1.0992	2.8333	2.1748	3.7983	2.8603	2.6137	3.0501	4.0169	2.6631	4.3170	1.7515	3.9296		2.7271	3.0650	3.8370	2.5518
H18	3.7373	2.7348	3.7653	2.1453	2.9210	1.0998	2.1562	4.6039	4.2673	2.3496	4.1198	3.5713	4.7419	2.4959	3.8150	3.0650	2.7271		3.0554	1.7529	2.4253
H19	3.7373	3.7653	2.7348	2.9210	2.1453	2.1562	1.0998	4.2673	4.6039	4.1198	2.3496	4.7419	3.5713	3.8150	2.4959	2.7271	3.0650	3.0554		2.4253	1.7529
H20	4.3875	3.4913	4.1769	2.1582	3.5150	1.0980	2.1432	4.9856	5.2200	3.6171	4.0606	4.2393	5.2335	2.3771	4.2769	2.5518	3.8370	1.7529	2.4253		2.4490
H21	4.3875	4.1769	3.4913	3.5150	2.1582	2.1432	1.0980	5.2200	4.9856	4.0606	3.6171	5.2335	4.2393	4.2769	2.3771	3.8370	2.5518	2.4253	1.7529	2.4490

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.378	C1	C2	H10	109.453
C1	C2	H12	107.834	C1	C3	C5	116.378
C1	C3	H11	109.453	C1	C3	H13	107.834
C2	C1	C3	116.707	C2	C1	H8	109.152
C2	C1	H9	107.867	C2	C4	C6	113.606
C2	C4	H14	108.533	C2	C4	H16	110.485
C3	C1	H8	107.867	C3	C1	H9	109.152
C3	C5	C7	113.606	C3	C5	H15	108.533
C3	C5	H17	110.485	C4	C2	H10	107.798
C4	C2	H12	109.503	C4	C6	C7	116.323
C4	C6	H18	107.974	C4	C6	H20	109.073
C5	C3	H11	107.798	C5	C3	H13	109.503
C5	C7	C6	116.323	C5	C7	H19	107.974
C5	C7	H21	109.073	C6	C4	H14	107.799
C6	C4	H16	110.300	C6	C7	H19	109.039
C6	C7	H21	108.141	C7	C5	H15	107.799
C7	C5	H17	110.300	C7	C6	H18	109.039
C7	C6	H20	108.141	H8	C1	H9	105.540
H10	C2	H12	105.325	H11	C3	H13	105.325
H14	C4	H16	105.764	H15	C5	H17	105.764
H18	C6	H20	105.795	H19	C7	H21	105.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.236
3	C	-0.236
4	C	-0.233
5	C	-0.233
6	C	-0.231
7	C	-0.231
8	H	0.119
9	H	0.119
10	H	0.117
11	H	0.117
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118
16	H	0.116
17	H	0.116
18	H	0.115
19	H	0.115
20	H	0.116
21	H	0.116

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	0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.829	-0.093	0.000
y	-0.093	-45.855	0.000
z	0.000	0.000	-46.184

Traceless
	x	y	z
x	0.190	-0.093	0.000
y	-0.093	0.152	0.000
z	0.000	0.000	-0.342

Polar
3z²-r²	-0.685
x²-y²	0.026
xy	-0.093
xz	0.000
yz	0.000

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

	x	y	z
x	9.729	0.364	0.000
y	0.364	11.060	0.000
z	0.000	0.000	11.370

<r²> (average value of r²) Å²

<r²>	228.378
(<r²>)^1/2	15.112

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)