CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.323155
Energy at 298.15K	-273.340375
HF Energy	-273.323155
Nuclear repulsion energy	329.807965

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	2900	5.69
2	A	3172	2888	82.27
3	A	3167	2883	103.45
4	A	3155	2873	18.00
5	A	3140	2859	0.87
6	A	3134	2854	15.50
7	A	3131	2851	3.59
8	A	1635	1489	0.28
9	A	1620	1475	4.73
10	A	1610	1465	0.18
11	A	1606	1462	0.04
12	A	1530	1393	0.44
13	A	1521	1385	0.83
14	A	1502	1368	2.13
15	A	1421	1294	0.19
16	A	1411	1285	1.96
17	A	1334	1215	0.93
18	A	1321	1203	0.14
19	A	1192	1085	0.01
20	A	1135	1033	0.12
21	A	1080	983	0.01
22	A	1040	947	1.37
23	A	919	837	0.37
24	A	878	799	0.79
25	A	774	705	0.00
26	A	558	508	0.08
27	A	416	379	0.00
28	A	332	302	0.00
29	A	179	163	0.00
30	B	3193	2907	214.18
31	B	3179	2894	184.97
32	B	3172	2888	59.08
33	B	3158	2875	11.60
34	B	3142	2861	18.85
35	B	3135	2854	18.58
36	B	3130	2849	20.53
37	B	1626	1481	13.91
38	B	1613	1469	6.35
39	B	1605	1461	0.60
40	B	1521	1384	1.91
41	B	1516	1381	0.29
42	B	1506	1371	1.02
43	B	1478	1345	0.14
44	B	1412	1286	1.15
45	B	1332	1213	0.82
46	B	1306	1189	1.62
47	B	1211	1102	0.04
48	B	1111	1012	0.43
49	B	1074	978	0.35
50	B	1044	951	2.63
51	B	931	848	0.43
52	B	865	788	1.64
53	B	795	724	0.89
54	B	526	479	0.32
55	B	355	324	0.02
56	B	294	268	0.01
57	B	128	117	0.03

Unscaled Zero Point Vibrational Energy (zpe) 46226.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 42084.9 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/aug-cc-pVTZ

A	B	C
0.10451	0.09568	0.05716

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
C2	0.702	1.105	0.966
C3	-0.702	-1.105	0.966
C4	0.000	1.573	-0.313
C5	0.000	-1.573	-0.313
C6	0.301	0.703	-1.536
C7	-0.301	-0.703	-1.536
H8	-0.738	0.453	2.422
H9	0.738	-0.453	2.422
H10	1.703	0.779	0.700
H11	-1.703	-0.779	0.700
H12	0.839	1.954	1.629
H13	-0.839	-1.954	1.629
H14	0.336	2.581	-0.537
H15	-0.336	-2.581	-0.537
H16	-1.073	1.644	-0.154
H17	1.073	-1.644	-0.154
H18	1.380	0.627	-1.640
H19	-1.380	-0.627	-1.640
H20	-0.051	1.216	-2.426
H21	0.051	-1.216	-2.426

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		1.5349	1.5349	2.6078	2.6078	3.3898	3.3898	1.0858	1.0858	2.1553	2.1553	2.1305	2.1305	3.4755	3.4755	2.7462	2.7462	3.7285	3.7285	4.3657	4.3657
C2	1.5349		2.6192	1.5323	3.0504	2.5658	3.2456	2.1493	2.1328	1.0859	3.0671	1.0850	3.4887	2.1376	4.1138	2.1670	2.9916	2.7348	3.7587	3.4764	4.1617
C3	1.5349	2.6192		3.0504	1.5323	3.2456	2.5658	2.1328	2.1493	3.0671	1.0859	3.4887	1.0850	4.1138	2.1376	2.9916	2.1670	3.7587	2.7348	4.1617	3.4764
C4	2.6078	1.5323	3.0504		3.1466	1.5310	2.6010	3.0464	3.4827	2.1346	3.0757	2.1491	4.1126	1.0852	4.1734	1.0873	3.3950	2.1357	2.9165	2.1436	3.4996
C5	2.6078	3.0504	1.5323	3.1466		2.6010	1.5310	3.4827	3.0464	3.0757	2.1346	4.1126	2.1491	4.1734	1.0852	3.3950	1.0873	2.9165	2.1357	3.4996	2.1436
C6	3.3898	2.5658	3.2456	1.5310	2.6010		1.5283	4.0994	4.1461	2.6403	3.3478	3.4453	4.2858	2.1274	3.4902	2.1641	2.8305	1.0875	2.1456	1.0860	2.1297
C7	3.3898	3.2456	2.5658	2.6010	1.5310	1.5283		4.1461	4.0994	3.3478	2.6403	4.2858	3.4453	3.4902	2.1274	2.8305	2.1641	2.1456	1.0875	2.1297	1.0860
H8	1.0858	2.1493	2.1328	3.0464	3.4827	4.0994	4.1461		1.7317	3.0051	2.3268	2.3168	2.5357	3.7995	4.2565	2.8574	3.7829	4.5842	4.2514	4.9555	5.1874
H9	1.0858	2.1328	2.1493	3.4827	3.0464	4.1461	4.0994	1.7317		2.3268	3.0051	2.5357	2.3168	4.2565	3.7995	3.7829	2.8574	4.2514	4.5842	5.1874	4.9555
H10	2.1553	1.0859	3.0671	2.1346	3.0757	2.6403	3.3478	3.0051	2.3268		3.7454	1.7290	3.8458	2.5775	4.1200	3.0305	2.6448	2.3665	4.1179	3.6107	4.0597
H11	2.1553	3.0671	1.0859	3.0757	2.1346	3.3478	2.6403	2.3268	3.0051	3.7454		3.8458	1.7290	4.1200	2.5775	2.6448	3.0305	4.1179	2.3665	4.0597	3.6107
H12	2.1305	1.0850	3.4887	2.1491	4.1126	3.4453	4.2858	2.3168	2.5357	1.7290	3.8458		4.2520	2.3101	5.1603	2.6324	4.0216	3.5688	4.7187	4.2162	5.2066
H13	2.1305	3.4887	1.0850	4.1126	2.1491	4.2858	3.4453	2.5357	2.3168	3.8458	1.7290	4.2520		5.1603	2.3101	4.0216	2.6324	4.7187	3.5688	5.2066	4.2162
H14	3.4755	2.1376	4.1138	1.0852	4.1734	2.1274	3.4902	3.7995	4.2565	2.5775	4.1200	2.3101	5.1603		5.2047	1.7352	4.3051	2.4746	3.8012	2.3622	4.2501
H15	3.4755	4.1138	2.1376	4.1734	1.0852	3.4902	2.1274	4.2565	3.7995	4.1200	2.5775	5.1603	2.3101	5.2047		4.3051	1.7352	3.8012	2.4746	4.2501	2.3622
H16	2.7462	2.1670	2.9916	1.0873	3.3950	2.1641	2.8305	2.8574	3.7829	3.0305	2.6448	2.6324	4.0216	1.7352	4.3051		3.9261	3.0434	2.7308	2.5281	3.8215
H17	2.7462	2.9916	2.1670	3.3950	1.0873	2.8305	2.1641	3.7829	2.8574	2.6448	3.0305	4.0216	2.6324	4.3051	1.7352	3.9261		2.7308	3.0434	3.8215	2.5281
H18	3.7285	2.7348	3.7587	2.1357	2.9165	1.0875	2.1456	4.5842	4.2514	2.3665	4.1179	3.5688	4.7187	2.4746	3.8012	3.0434	2.7308		3.0321	1.7360	2.4047
H19	3.7285	3.7587	2.7348	2.9165	2.1357	2.1456	1.0875	4.2514	4.5842	4.1179	2.3665	4.7187	3.5688	3.8012	2.4746	2.7308	3.0434	3.0321		2.4047	1.7360
H20	4.3657	3.4764	4.1617	2.1436	3.4996	1.0860	2.1297	4.9555	5.1874	3.6107	4.0597	4.2162	5.2066	2.3622	4.2501	2.5281	3.8215	1.7360	2.4047		2.4341
H21	4.3657	4.1617	3.4764	3.4996	2.1436	2.1297	1.0860	5.1874	4.9555	4.0597	3.6107	5.2066	4.2162	4.2501	2.3622	3.8215	2.5281	2.4047	1.7360	2.4341

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.468	C1	C2	H10	109.453
C1	C2	H12	107.577	C1	C3	C5	116.468
C1	C3	H11	109.453	C1	C3	H13	107.577
C2	C1	C3	117.123	C2	C1	H8	108.988
C2	C1	H9	107.705	C2	C4	C6	113.777
C2	C4	H14	108.288	C2	C4	H16	110.474
C3	C1	H8	107.705	C3	C1	H9	108.988
C3	C5	C7	113.777	C3	C5	H15	108.288
C3	C5	H17	110.474	C4	C2	H10	108.023
C4	C2	H12	109.202	C4	C6	C7	116.469
C4	C6	H18	108.103	C4	C6	H20	108.803
C5	C3	H11	108.023	C5	C3	H13	109.202
C5	C7	C6	116.469	C5	C7	H19	108.103
C5	C7	H21	108.803	C6	C4	H14	107.594
C6	C4	H16	110.337	C6	C7	H19	109.059
C6	C7	H21	107.906	C7	C5	H15	107.594
C7	C5	H17	110.337	C7	C6	H18	109.059
C7	C6	H20	107.906	H8	C1	H9	105.764
H10	C2	H12	105.587	H11	C3	H13	105.587
H14	C4	H16	106.011	H15	C5	H17	106.011
H18	C6	H20	106.016	H19	C7	H21	106.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	C	-0.389
3	C	-0.389
4	C	-0.475
5	C	-0.475
6	C	-0.426
7	C	-0.426
8	H	0.220
9	H	0.220
10	H	0.165
11	H	0.165
12	H	0.290
13	H	0.290
14	H	0.228
15	H	0.228
16	H	0.138
17	H	0.138
18	H	0.180
19	H	0.180
20	H	0.295
21	H	0.295

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	-0.008	0.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.785	-0.224	0.000
y	-0.224	-47.121	0.000
z	0.000	0.000	-47.595

Traceless
	x	y	z
x	0.573	-0.224	0.000
y	-0.224	0.069	0.000
z	0.000	0.000	-0.642

Polar
3z²-r²	-1.285
x²-y²	0.336
xy	-0.224
xz	0.000
yz	0.000

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

	x	y	z
x	10.386	0.423	0.000
y	0.423	11.836	0.000
z	0.000	0.000	12.171

<r²> (average value of r²) Å²

<r²>	228.313
(<r²>)^1/2	15.110

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)