CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-273.276677
Energy at 298.15K	-273.293872
HF Energy	-273.276677
Nuclear repulsion energy	329.321301

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	2901	5.28
2	A	3194	2889	85.61
3	A	3189	2884	125.22
4	A	3179	2875	22.78
5	A	3163	2860	1.64
6	A	3156	2854	20.65
7	A	3155	2853	0.46
8	A	1650	1492	0.27
9	A	1634	1478	4.08
10	A	1623	1468	0.18
11	A	1620	1465	0.03
12	A	1541	1394	0.52
13	A	1532	1386	0.73
14	A	1510	1366	2.55
15	A	1431	1295	0.15
16	A	1421	1285	2.02
17	A	1343	1215	0.74
18	A	1330	1203	0.29
19	A	1194	1080	0.00
20	A	1140	1031	0.24
21	A	1083	980	0.02
22	A	1043	943	1.58
23	A	921	833	0.41
24	A	881	797	1.01
25	A	777	703	0.01
26	A	558	504	0.06
27	A	417	377	0.00
28	A	331	299	0.00
29	A	179	162	0.00
30	B	3216	2908	257.36
31	B	3202	2895	197.65
32	B	3195	2889	78.82
33	B	3180	2876	12.99
34	B	3164	2862	21.37
35	B	3159	2857	21.21
36	B	3152	2850	22.82
37	B	1642	1485	15.05
38	B	1627	1472	5.86
39	B	1619	1464	0.83
40	B	1530	1384	0.99
41	B	1526	1380	0.92
42	B	1516	1371	1.54
43	B	1483	1341	0.16
44	B	1422	1286	1.13
45	B	1343	1215	1.03
46	B	1311	1186	1.61
47	B	1214	1098	0.03
48	B	1116	1009	0.49
49	B	1078	975	0.41
50	B	1047	947	3.25
51	B	934	845	0.41
52	B	867	784	1.89
53	B	797	721	0.97
54	B	528	477	0.30
55	B	355	321	0.02
56	B	294	266	0.01
57	B	129	116	0.03

Unscaled Zero Point Vibrational Energy (zpe) 46522.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 42074.6 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 HF/6-311G*

A	B	C
0.10427	0.09534	0.05701

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

Geometric Data calculated at HF/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.770
C2	0.705	1.105	0.967
C3	-0.705	-1.105	0.967
C4	0.000	1.575	-0.313
C5	0.000	-1.575	-0.313
C6	0.301	0.704	-1.538
C7	-0.301	-0.704	-1.538
H8	-0.737	0.454	2.428
H9	0.737	-0.454	2.428
H10	1.707	0.778	0.701
H11	-1.707	-0.778	0.701
H12	0.846	1.954	1.631
H13	-0.846	-1.954	1.631
H14	0.334	2.584	-0.537
H15	-0.334	-2.584	-0.537
H16	-1.075	1.646	-0.153
H17	1.075	-1.646	-0.153
H18	1.382	0.629	-1.646
H19	-1.382	-0.629	-1.646
H20	-0.050	1.218	-2.430
H21	0.050	-1.218	-2.430

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		1.5370	1.5370	2.6108	2.6108	3.3955	3.3955	1.0874	1.0874	2.1590	2.1590	2.1342	2.1342	3.4799	3.4799	2.7500	2.7500	3.7377	3.7377	4.3730	4.3730
C2	1.5370		2.6218	1.5348	3.0524	2.5697	3.2500	2.1531	2.1366	1.0874	3.0717	1.0866	3.4938	2.1417	4.1175	2.1712	2.9940	2.7409	3.7670	3.4819	4.1675
C3	1.5370	2.6218		3.0524	1.5348	3.2500	2.5697	2.1366	2.1531	3.0717	1.0874	3.4938	1.0866	4.1175	2.1417	2.9940	2.1712	3.7670	2.7409	4.1675	3.4819
C4	2.6108	1.5348	3.0524		3.1492	1.5334	2.6045	3.0510	3.4883	2.1394	3.0786	2.1533	4.1165	1.0868	4.1783	1.0888	3.3994	2.1400	2.9229	2.1475	3.5049
C5	2.6108	3.0524	1.5348	3.1492		2.6045	1.5334	3.4883	3.0510	3.0786	2.1394	4.1165	2.1533	4.1783	1.0868	3.3994	1.0888	2.9229	2.1400	3.5049	2.1475
C6	3.3955	2.5697	3.2500	1.5334	2.6045		1.5305	4.1072	4.1545	2.6457	3.3532	3.4502	4.2922	2.1310	3.4953	2.1680	2.8357	1.0889	2.1494	1.0876	2.1334
C7	3.3955	3.2500	2.5697	2.6045	1.5334	1.5305		4.1545	4.1072	3.3532	2.6457	4.2922	3.4502	3.4953	2.1310	2.8357	2.1680	2.1494	1.0889	2.1334	1.0876
H8	1.0874	2.1531	2.1366	3.0510	3.4883	4.1072	4.1545		1.7319	3.0100	2.3320	2.3223	2.5391	3.8042	4.2639	2.8626	3.7887	4.5948	4.2638	4.9649	5.1972
H9	1.0874	2.1366	2.1531	3.4883	3.0510	4.1545	4.1072	1.7319		2.3320	3.0100	2.5391	2.3223	4.2639	3.8042	3.7887	2.8626	4.2638	4.5948	5.1972	4.9649
H10	2.1590	1.0874	3.0717	2.1394	3.0786	2.6457	3.3532	3.0100	2.3320		3.7522	1.7286	3.8534	2.5848	4.1236	3.0367	2.6474	2.3741	4.1269	3.6176	4.0663
H11	2.1590	3.0717	1.0874	3.0786	2.1394	3.3532	2.6457	2.3320	3.0100	3.7522		3.8534	1.7286	4.1236	2.5848	2.6474	3.0367	4.1269	2.3741	4.0663	3.6176
H12	2.1342	1.0866	3.4938	2.1533	4.1165	3.4502	4.2922	2.3223	2.5391	1.7286	3.8534		4.2592	2.3144	5.1661	2.6391	4.0248	3.5744	4.7300	4.2228	5.2140
H13	2.1342	3.4938	1.0866	4.1165	2.1533	4.2922	3.4502	2.5391	2.3223	3.8534	1.7286	4.2592		5.1661	2.3144	4.0248	2.6391	4.7300	3.5744	5.2140	4.2228
H14	3.4799	2.1417	4.1175	1.0868	4.1783	2.1310	3.4953	3.8042	4.2639	2.5848	4.1236	2.3144	5.1661		5.2116	1.7350	4.3122	2.4799	3.8080	2.3659	4.2572
H15	3.4799	4.1175	2.1417	4.1783	1.0868	3.4953	2.1310	4.2639	3.8042	4.1236	2.5848	5.1661	2.3144	5.2116		4.3122	1.7350	3.8080	2.4799	4.2572	2.3659
H16	2.7500	2.1712	2.9940	1.0888	3.3994	2.1680	2.8357	2.8626	3.7887	3.0367	2.6474	2.6391	4.0248	1.7350	4.3122		3.9322	3.0491	2.7389	2.5331	3.8283
H17	2.7500	2.9940	2.1712	3.3994	1.0888	2.8357	2.1680	3.7887	2.8626	2.6474	3.0367	4.0248	2.6391	4.3122	1.7350	3.9322		2.7389	3.0491	3.8283	2.5331
H18	3.7377	2.7409	3.7670	2.1400	2.9229	1.0889	2.1494	4.5948	4.2638	2.3741	4.1269	3.5744	4.7300	2.4799	3.8080	3.0491	2.7389		3.0369	1.7359	2.4087
H19	3.7377	3.7670	2.7409	2.9229	2.1400	2.1494	1.0889	4.2638	4.5948	4.1269	2.3741	4.7300	3.5744	3.8080	2.4799	2.7389	3.0491	3.0369		2.4087	1.7359
H20	4.3730	3.4819	4.1675	2.1475	3.5049	1.0876	2.1334	4.9649	5.1972	3.6176	4.0663	4.2228	5.2140	2.3659	4.2572	2.5331	3.8283	1.7359	2.4087		2.4386
H21	4.3730	4.1675	3.4819	3.5049	2.1475	2.1334	1.0876	5.1972	4.9649	4.0663	3.6176	5.2140	4.2228	4.2572	2.3659	3.8283	2.5331	2.4087	1.7359	2.4386

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.409	C1	C2	H10	109.508
C1	C2	H12	107.629	C1	C3	C5	116.409
C1	C3	H11	109.508	C1	C3	H13	107.629
C2	C1	C3	117.055	C2	C1	H8	109.053
C2	C1	H9	107.768	C2	C4	C6	113.761
C2	C4	H14	108.354	C2	C4	H16	110.550
C3	C1	H8	107.768	C3	C1	H9	109.053
C3	C5	C7	113.761	C3	C5	H15	108.354
C3	C5	H17	110.550	C4	C2	H10	108.139
C4	C2	H12	109.265	C4	C6	C7	116.432
C4	C6	H18	108.194	C4	C6	H20	108.848
C5	C3	H11	108.139	C5	C3	H13	109.265
C5	C7	C6	116.432	C5	C7	H19	108.194
C5	C7	H21	108.848	C6	C4	H14	107.622
C6	C4	H16	110.390	C6	C7	H19	109.117
C6	C7	H21	107.947	C7	C5	H15	107.622
C7	C5	H17	110.390	C7	C6	H18	109.117
C7	C6	H20	107.947	H8	C1	H9	105.559
H10	C2	H12	105.337	H11	C3	H13	105.337
H14	C4	H16	105.787	H15	C5	H17	105.787
H18	C6	H20	105.795	H19	C7	H21	105.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.370
2	C	-0.432
3	C	-0.432
4	C	-0.420
5	C	-0.420
6	C	-0.396
7	C	-0.396
8	H	0.202
9	H	0.202
10	H	0.203
11	H	0.203
12	H	0.211
13	H	0.211
14	H	0.211
15	H	0.211
16	H	0.204
17	H	0.204
18	H	0.197
19	H	0.197
20	H	0.205
21	H	0.205

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	-47.152	-0.191	0.000
y	-0.191	-47.398	0.000
z	0.000	0.000	-47.881

Traceless
	x	y	z
x	0.487	-0.191	0.000
y	-0.191	0.118	0.000
z	0.000	0.000	-0.605

Polar
3z²-r²	-1.210
x²-y²	0.246
xy	-0.191
xz	0.000
yz	0.000

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

	x	y	z
x	9.796	0.343	0.000
y	0.343	10.965	0.000
z	0.000	0.000	11.290

<r²> (average value of r²) Å²

<r²>	229.090
(<r²>)^1/2	15.136

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)