CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-273.606263
Energy at 298.15K	-273.623061
HF Energy	-273.606263
Nuclear repulsion energy	328.659673

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	2969	0.03
2	A	3085	2966	20.20
3	A	3071	2951	63.81
4	A	3053	2934	18.23
5	A	3044	2926	9.76
6	A	3037	2919	0.28
7	A	3035	2917	21.38
8	A	1560	1500	0.59
9	A	1544	1484	7.63
10	A	1539	1479	0.96
11	A	1536	1477	1.26
12	A	1420	1365	0.05
13	A	1414	1359	0.01
14	A	1391	1337	0.20
15	A	1351	1298	0.19
16	A	1342	1290	0.65
17	A	1263	1214	0.02
18	A	1254	1205	0.15
19	A	1130	1086	0.06
20	A	1080	1038	2.13
21	A	1024	985	0.15
22	A	981	943	2.54
23	A	868	834	1.29
24	A	836	804	2.07
25	A	738	710	0.01
26	A	521	501	0.45
27	A	407	392	0.01
28	A	303	292	0.02
29	A	165	159	0.02
30	B	3103	2983	109.79
31	B	3091	2971	45.85
32	B	3080	2961	50.57
33	B	3069	2950	14.70
34	B	3044	2926	30.28
35	B	3042	2924	21.93
36	B	3030	2912	15.71
37	B	1562	1501	32.31
38	B	1536	1476	8.45
39	B	1534	1474	4.96
40	B	1429	1374	0.23
41	B	1410	1355	0.03
42	B	1393	1339	0.07
43	B	1387	1333	0.39
44	B	1348	1296	0.42
45	B	1260	1211	0.89
46	B	1235	1187	0.71
47	B	1144	1100	0.06
48	B	1063	1022	1.30
49	B	1022	982	0.65
50	B	979	941	3.01
51	B	880	846	1.39
52	B	819	787	5.05
53	B	755	726	3.06
54	B	498	479	0.82
55	B	334	321	0.14
56	B	275	265	0.33
57	B	118	113	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44260.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 42543.2 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 B3PW91/3-21G

A	B	C
0.10531	0.09422	0.05754

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.785
C2	0.749	1.067	0.957
C3	-0.749	-1.067	0.957
C4	0.000	1.560	-0.302
C5	0.000	-1.560	-0.302
C6	0.312	0.703	-1.546
C7	-0.312	-0.703	-1.546
H8	-0.727	0.499	2.441
H9	0.727	-0.499	2.441
H10	1.724	0.668	0.641
H11	-1.724	-0.668	0.641
H12	0.963	1.919	1.617
H13	-0.963	-1.919	1.617
H14	0.311	2.592	-0.515
H15	-0.311	-2.592	-0.515
H16	-1.084	1.584	-0.119
H17	1.084	-1.584	-0.119
H18	1.405	0.611	-1.632
H19	-1.405	-0.611	-1.632
H20	-0.034	1.233	-2.446
H21	0.034	-1.233	-2.446

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		1.5442	1.5442	2.6051	2.6051	3.4193	3.4193	1.0993	1.0993	2.1740	2.1740	2.1539	2.1539	3.4792	3.4792	2.7035	2.7035	3.7448	3.7448	4.4071	4.4071
C2	1.5442		2.6070	1.5455	3.0072	2.5675	3.2446	2.1685	2.1577	1.0992	3.0372	1.0990	3.5047	2.1645	4.0838	2.1873	2.8806	2.7096	3.7630	3.4959	4.1692
C3	1.5442	2.6070		3.0072	1.5455	3.2446	2.5675	2.1577	2.1685	3.0372	1.0992	3.5047	1.0990	4.0838	2.1645	2.8806	2.1873	3.7630	2.7096	4.1692	3.4959
C4	2.6051	1.5455	3.0072		3.1192	1.5431	2.6013	3.0290	3.5058	2.1571	2.9703	2.1765	4.0879	1.0992	4.1686	1.0991	3.3304	2.1552	2.9080	2.1691	3.5213
C5	2.6051	3.0072	1.5455	3.1192		2.6013	1.5431	3.5058	3.0290	2.9703	2.1571	4.0879	2.1765	4.1686	1.0992	3.3304	1.0991	2.9080	2.1552	3.5213	2.1691
C6	3.4193	2.5675	3.2446	1.5431	2.6013		1.5385	4.1259	4.1857	2.6035	3.2879	3.4511	4.3023	2.1523	3.5085	2.1825	2.8045	1.1004	2.1644	1.0999	2.1531
C7	3.4193	3.2446	2.5675	2.6013	1.5431	1.5385		4.1857	4.1259	3.2879	2.6035	4.3023	3.4511	3.5085	2.1523	2.8045	2.1825	2.1644	1.1004	2.1531	1.0999
H8	1.0993	2.1685	2.1577	3.0290	3.5058	4.1259	4.1857		1.7639	3.0453	2.3659	2.3560	2.5662	3.7676	4.2974	2.8032	3.7648	4.5988	4.2759	4.9901	5.2406
H9	1.0993	2.1577	2.1685	3.5058	3.0290	4.1857	4.1259	1.7639		2.3659	3.0453	2.5662	2.3560	4.2974	3.7676	3.7648	2.8032	4.2759	4.5988	5.2406	4.9901
H10	2.1740	1.0992	3.0372	2.1571	2.9703	2.6035	3.2879	3.0453	2.3659		3.6971	1.7595	3.8555	2.6515	4.0133	3.0489	2.4620	2.2957	4.0735	3.5967	3.9999
H11	2.1740	3.0372	1.0992	2.9703	2.1571	3.2879	2.6035	2.3659	3.0453	3.6971		3.8555	1.7595	4.0133	2.6515	2.4620	3.0489	4.0735	2.2957	3.9999	3.5967
H12	2.1539	1.0990	3.5047	2.1765	4.0879	3.4511	4.3023	2.3560	2.5662	1.7595	3.8555		4.2946	2.3285	5.1497	2.7043	3.9119	3.5302	4.7504	4.2390	5.2257
H13	2.1539	3.5047	1.0990	4.0879	2.1765	4.3023	3.4511	2.5662	2.3560	3.8555	1.7595	4.2946		5.1497	2.3285	3.9119	2.7043	4.7504	3.5302	5.2257	4.2390
H14	3.4792	2.1645	4.0838	1.0992	4.1686	2.1523	3.5085	3.7676	4.2974	2.6515	4.0133	2.3285	5.1497		5.2211	1.7658	4.2654	2.5237	3.8018	2.3860	4.2940
H15	3.4792	4.0838	2.1645	4.1686	1.0992	3.5085	2.1523	4.2974	3.7676	4.0133	2.6515	5.1497	2.3285	5.2211		4.2654	1.7658	3.8018	2.5237	4.2940	2.3860
H16	2.7035	2.1873	2.8806	1.0991	3.3304	2.1825	2.8045	2.8032	3.7648	3.0489	2.4620	2.7043	3.9119	1.7658	4.2654		3.8388	3.0711	2.6855	2.5767	3.8214
H17	2.7035	2.8806	2.1873	3.3304	1.0991	2.8045	2.1825	3.7648	2.8032	2.4620	3.0489	3.9119	2.7043	4.2654	1.7658	3.8388		2.6855	3.0711	3.8214	2.5767
H18	3.7448	2.7096	3.7630	2.1552	2.9080	1.1004	2.1644	4.5988	4.2759	2.2957	4.0735	3.5302	4.7504	2.5237	3.8018	3.0711	2.6855		3.0651	1.7669	2.4383
H19	3.7448	3.7630	2.7096	2.9080	2.1552	2.1644	1.1004	4.2759	4.5988	4.0735	2.2957	4.7504	3.5302	3.8018	2.5237	2.6855	3.0711	3.0651		2.4383	1.7669
H20	4.4071	3.4959	4.1692	2.1691	3.5213	1.0999	2.1531	4.9901	5.2406	3.5967	3.9999	4.2390	5.2257	2.3860	4.2940	2.5767	3.8214	1.7669	2.4383		2.4678
H21	4.4071	4.1692	3.4959	3.5213	2.1691	2.1531	1.0999	5.2406	4.9901	3.9999	3.5967	5.2257	4.2390	4.2940	2.3860	3.8214	2.5767	2.4383	1.7669	2.4678

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.949	C1	C2	H10	109.507
C1	C2	H12	107.967	C1	C3	C5	114.949
C1	C3	H11	109.507	C1	C3	H13	107.967
C2	C1	C3	115.161	C2	C1	H8	109.081
C2	C1	H9	108.245	C2	C4	C6	112.458
C2	C4	H14	108.680	C2	C4	H16	110.460
C3	C1	H8	108.245	C3	C1	H9	109.081
C3	C5	C7	112.458	C3	C5	H15	108.680
C3	C5	H17	110.460	C4	C2	H10	108.115
C4	C2	H12	109.622	C4	C6	C7	115.161
C4	C6	H18	108.060	C4	C6	H20	109.158
C5	C3	H11	108.115	C5	C3	H13	109.622
C5	C7	C6	115.161	C5	C7	H19	108.060
C5	C7	H21	109.158	C6	C4	H14	107.905
C6	C4	H16	110.251	C6	C7	H19	109.078
C6	C7	H21	108.236	C7	C5	H15	107.905
C7	C5	H17	110.251	C7	C6	H18	109.078
C7	C6	H20	108.236	H8	C1	H9	106.708
H10	C2	H12	106.345	H11	C3	H13	106.345
H14	C4	H16	106.883	H15	C5	H17	106.883
H18	C6	H20	106.840	H19	C7	H21	106.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	-0.415
3	C	-0.415
4	C	-0.421
5	C	-0.421
6	C	-0.406
7	C	-0.406
8	H	0.207
9	H	0.207
10	H	0.206
11	H	0.206
12	H	0.210
13	H	0.210
14	H	0.210
15	H	0.210
16	H	0.206
17	H	0.206
18	H	0.203
19	H	0.203
20	H	0.206
21	H	0.206

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	-46.071	-0.080	0.000
y	-0.080	-46.092	0.000
z	0.000	0.000	-46.412

Traceless
	x	y	z
x	0.181	-0.080	0.000
y	-0.080	0.149	0.000
z	0.000	0.000	-0.330

Polar
3z²-r²	-0.660
x²-y²	0.021
xy	-0.080
xz	0.000
yz	0.000

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

	x	y	z
x	9.099	0.355	0.000
y	0.355	10.364	0.000
z	0.000	0.000	10.649

<r²> (average value of r²) Å²

<r²>	227.605
(<r²>)^1/2	15.087

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)