CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-274.835471
Energy at 298.15K	-274.851989
HF Energy	-274.835471
Nuclear repulsion energy	327.408148

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2993	2962	5.37
2	A	2983	2952	44.88
3	A	2977	2946	85.07
4	A	2956	2925	23.49
5	A	2946	2915	1.46
6	A	2944	2913	8.70
7	A	2935	2904	15.09
8	A	1473	1458	0.54
9	A	1456	1440	8.52
10	A	1451	1435	0.02
11	A	1446	1431	0.63
12	A	1359	1345	0.58
13	A	1353	1339	0.86
14	A	1336	1322	0.46
15	A	1287	1274	0.01
16	A	1278	1264	1.39
17	A	1202	1190	0.47
18	A	1188	1175	0.01
19	A	1102	1091	0.05
20	A	1027	1017	0.57
21	A	1003	993	0.02
22	A	932	923	1.76
23	A	829	820	0.08
24	A	818	810	2.70
25	A	724	717	0.03
26	A	504	499	0.24
27	A	386	382	0.00
28	A	300	297	0.00
29	A	170	168	0.00
30	B	3000	2969	136.82
31	B	2989	2958	129.15
32	B	2983	2952	57.59
33	B	2973	2942	9.79
34	B	2948	2918	46.19
35	B	2940	2909	16.68
36	B	2937	2906	27.58
37	B	1469	1454	24.97
38	B	1450	1435	10.96
39	B	1445	1430	1.21
40	B	1357	1343	1.23
41	B	1344	1330	0.37
42	B	1339	1325	0.45
43	B	1315	1301	0.17
44	B	1281	1268	1.17
45	B	1197	1185	0.74
46	B	1175	1163	1.05
47	B	1118	1106	0.29
48	B	1008	997	0.52
49	B	996	985	0.57
50	B	937	928	2.90
51	B	846	837	0.30
52	B	796	788	3.95
53	B	714	706	1.64
54	B	475	470	0.40
55	B	325	321	0.05
56	B	268	265	0.09
57	B	107	106	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42544.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 42101.9 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 PBEPBE/6-311G*

A	B	C
0.10345	0.09439	0.05661

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.778
C2	0.709	1.105	0.969
C3	-0.709	-1.105	0.969
C4	0.000	1.579	-0.313
C5	0.000	-1.579	-0.313
C6	0.302	0.705	-1.544
C7	-0.302	-0.705	-1.544
H8	-0.747	0.463	2.448
H9	0.747	-0.463	2.448
H10	1.723	0.765	0.689
H11	-1.723	-0.765	0.689
H12	0.870	1.966	1.642
H13	-0.870	-1.966	1.642
H14	0.330	2.607	-0.539
H15	-0.330	-2.607	-0.539
H16	-1.092	1.647	-0.150
H17	1.092	-1.647	-0.150
H18	1.402	0.627	-1.645
H19	-1.402	-0.627	-1.645
H20	-0.043	1.229	-2.453
H21	0.043	-1.229	-2.453

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		1.5422	1.5422	2.6202	2.6202	3.4090	3.4090	1.1047	1.1047	2.1769	2.1769	2.1543	2.1543	3.5039	3.5039	2.7607	2.7607	3.7519	3.7519	4.4060	4.4060
C2	1.5422		2.6265	1.5401	3.0581	2.5769	3.2583	2.1721	2.1555	1.1056	3.0807	1.1038	3.5184	2.1622	4.1403	2.1887	2.9956	2.7468	3.7808	3.5062	4.1958
C3	1.5422	2.6265		3.0581	1.5401	3.2583	2.5769	2.1555	2.1721	3.0807	1.1056	3.5184	1.1038	4.1403	2.1622	2.9956	2.1887	3.7808	2.7468	4.1958	3.5062
C4	2.6202	1.5401	3.0581		3.1571	1.5386	2.6117	3.0703	3.5140	2.1529	3.0765	2.1746	4.1404	1.1040	4.2051	1.1063	3.4089	2.1551	2.9334	2.1684	3.5302
C5	2.6202	3.0581	1.5401	3.1571		2.6117	1.5386	3.5140	3.0703	3.0765	2.1529	4.1404	2.1746	4.2051	1.1040	3.4089	1.1063	2.9334	2.1551	3.5302	2.1684
C6	3.4090	2.5769	3.2583	1.5386	2.6117		1.5349	4.1341	4.1824	2.6469	3.3538	3.4723	4.3193	2.1512	3.5191	2.1845	2.8454	1.1070	2.1659	1.1049	2.1531
C7	3.4090	3.2583	2.5769	2.6117	1.5386	1.5349		4.1824	4.1341	3.3538	2.6469	4.3193	3.4723	3.5191	2.1512	2.8454	2.1845	2.1659	1.1070	2.1531	1.1049
H8	1.1047	2.1721	2.1555	3.0703	3.5140	4.1341	4.1824		1.7568	3.0468	2.3565	2.3504	2.5620	3.8318	4.3036	2.8759	3.8183	4.6257	4.2861	5.0099	5.2444
H9	1.1047	2.1555	2.1721	3.5140	3.0703	4.1824	4.1341	1.7568		2.3565	3.0468	2.5620	2.3504	4.3036	3.8318	3.8183	2.8759	4.2861	4.6257	5.2444	5.0099
H10	2.1769	1.1056	3.0807	2.1529	3.0765	2.6469	3.3538	3.0468	2.3565		3.7700	1.7541	3.8845	2.6158	4.1350	3.0669	2.6301	2.3603	4.1414	3.6342	4.0827
H11	2.1769	3.0807	1.1056	3.0765	2.1529	3.3538	2.6469	2.3565	3.0468	3.7700		3.8845	1.7541	4.1350	2.6158	2.6301	3.0669	4.1414	2.3603	4.0827	3.6342
H12	2.1543	1.1038	3.5184	2.1746	4.1404	3.4723	4.3193	2.3504	2.5620	1.7541	3.8845		4.3000	2.3363	5.2071	2.6764	4.0386	3.5886	4.7635	4.2594	5.2589
H13	2.1543	3.5184	1.1038	4.1404	2.1746	4.3193	3.4723	2.5620	2.3504	3.8845	1.7541	4.3000		5.2071	2.3363	4.0386	2.6764	4.7635	3.5886	5.2589	4.2594
H14	3.5039	2.1622	4.1403	1.1040	4.2051	2.1512	3.5191	3.8318	4.3036	2.6158	4.1350	2.3363	5.2071		5.2567	1.7603	4.3391	2.5085	3.8325	2.3880	4.2969
H15	3.5039	4.1403	2.1622	4.2051	1.1040	3.5191	2.1512	4.3036	3.8318	4.1350	2.6158	5.2071	2.3363	5.2567		4.3391	1.7603	3.8325	2.5085	4.2969	2.3880
H16	2.7607	2.1887	2.9956	1.1063	3.4089	2.1845	2.8454	2.8759	3.8183	3.0669	2.6301	2.6764	4.0386	1.7603	4.3391		3.9516	3.0813	2.7388	2.5645	3.8550
H17	2.7607	2.9956	2.1887	3.4089	1.1063	2.8454	2.1845	3.8183	2.8759	2.6301	3.0669	4.0386	2.6764	4.3391	1.7603	3.9516		2.7388	3.0813	3.8550	2.5645
H18	3.7519	2.7468	3.7808	2.1551	2.9334	1.1070	2.1659	4.6257	4.2861	2.3603	4.1414	3.5886	4.7635	2.5085	3.8325	3.0813	2.7388		3.0717	1.7617	2.4380
H19	3.7519	3.7808	2.7468	2.9334	2.1551	2.1659	1.1070	4.2861	4.6257	4.1414	2.3603	4.7635	3.5886	3.8325	2.5085	2.7388	3.0813	3.0717		2.4380	1.7617
H20	4.4060	3.5062	4.1958	2.1684	3.5302	1.1049	2.1531	5.0099	5.2444	3.6342	4.0827	4.2594	5.2589	2.3880	4.2969	2.5645	3.8550	1.7617	2.4380		2.4595
H21	4.4060	4.1958	3.5062	3.5302	2.1684	2.1531	1.1049	5.2444	5.0099	4.0827	3.6342	5.2589	4.2594	4.2969	2.3880	3.8550	2.5645	2.4380	1.7617	2.4595

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.438	C1	C2	H10	109.496
C1	C2	H12	107.863	C1	C3	C5	116.438
C1	C3	H11	109.496	C1	C3	H13	107.863
C2	C1	C3	116.761	C2	C1	H8	109.175
C2	C1	H9	107.903	C2	C4	C6	113.647
C2	C4	H14	108.594	C2	C4	H16	110.517
C3	C1	H8	107.903	C3	C1	H9	109.175
C3	C5	C7	113.647	C3	C5	H15	108.594
C3	C5	H17	110.517	C4	C2	H10	107.794
C4	C2	H12	109.565	C4	C6	C7	116.369
C4	C6	H18	107.980	C4	C6	H20	109.123
C5	C3	H11	107.794	C5	C3	H13	109.565
C5	C7	C6	116.369	C5	C7	H19	107.980
C5	C7	H21	109.123	C6	C4	H14	107.853
C6	C4	H16	110.292	C6	C7	H19	109.062
C6	C7	H21	108.195	C7	C5	H15	107.853
C7	C5	H17	110.292	C7	C6	H18	109.062
C7	C6	H20	108.195	H8	C1	H9	105.336
H10	C2	H12	105.104	H11	C3	H13	105.104
H14	C4	H16	105.567	H15	C5	H17	105.567
H18	C6	H20	105.587	H19	C7	H21	105.587

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.395
2	C	-0.436
3	C	-0.436
4	C	-0.414
5	C	-0.414
6	C	-0.415
7	C	-0.415
8	H	0.209
9	H	0.209
10	H	0.208
11	H	0.208
12	H	0.213
13	H	0.213
14	H	0.213
15	H	0.213
16	H	0.207
17	H	0.207
18	H	0.204
19	H	0.204
20	H	0.209
21	H	0.209

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	-47.171	-0.137	0.000
y	-0.137	-47.156	0.000
z	0.000	0.000	-47.611

Traceless
	x	y	z
x	0.212	-0.137	0.000
y	-0.137	0.235	0.000
z	0.000	0.000	-0.447

Polar
3z²-r²	-0.894
x²-y²	-0.015
xy	-0.137
xz	0.000
yz	0.000

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

	x	y	z
x	10.685	0.424	0.000
y	0.424	12.117	0.000
z	0.000	0.000	12.563

<r²> (average value of r²) Å²

<r²>	230.885
(<r²>)^1/2	15.195

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)