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	-273.623038
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	2964	0.03
2	A	3085	2960	20.20
3	A	3071	2946	63.81
4	A	3053	2929	18.23
5	A	3044	2921	9.76
6	A	3037	2913	0.28
7	A	3035	2912	21.38
8	A	1560	1497	0.59
9	A	1544	1481	7.63
10	A	1539	1477	0.96
11	A	1536	1474	1.26
12	A	1420	1363	0.05
13	A	1414	1356	0.01
14	A	1391	1335	0.20
15	A	1351	1296	0.19
16	A	1342	1288	0.65
17	A	1263	1211	0.02
18	A	1254	1203	0.15
19	A	1130	1084	0.06
20	A	1080	1036	2.13
21	A	1024	983	0.15
22	A	981	942	2.54
23	A	868	832	1.29
24	A	836	802	2.07
25	A	738	709	0.01
26	A	521	500	0.45
27	A	407	391	0.01
28	A	303	291	0.02
29	A	165	158	0.02
30	B	3103	2977	109.79
31	B	3091	2965	45.85
32	B	3080	2955	50.57
33	B	3069	2945	14.70
34	B	3044	2920	30.28
35	B	3042	2918	21.93
36	B	3030	2907	15.71
37	B	1562	1498	32.31
38	B	1536	1473	8.45
39	B	1534	1472	4.96
40	B	1429	1371	0.23
41	B	1410	1353	0.03
42	B	1393	1336	0.07
43	B	1387	1331	0.39
44	B	1348	1293	0.42
45	B	1260	1209	0.89
46	B	1235	1185	0.71
47	B	1144	1098	0.06
48	B	1063	1020	1.30
49	B	1022	980	0.65
50	B	979	940	3.01
51	B	880	844	1.39
52	B	819	786	5.05
53	B	755	724	3.06
54	B	498	478	0.82
55	B	334	321	0.14
56	B	275	264	0.33
57	B	118	113	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44260.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 42463.6 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)