CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-274.855928
Energy at 298.15K	-274.872674
HF Energy	-274.855928
Nuclear repulsion energy	329.027493

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	2974	3.99
2	A	3085	2967	27.80
3	A	3080	2961	68.84
4	A	3050	2933	24.43
5	A	3039	2922	2.56
6	A	3036	2919	5.22
7	A	3030	2914	16.62
8	A	1479	1422	0.50
9	A	1463	1407	7.46
10	A	1453	1397	0.15
11	A	1450	1394	0.19
12	A	1396	1343	0.41
13	A	1395	1341	0.58
14	A	1367	1315	2.06
15	A	1310	1260	0.00
16	A	1299	1249	1.73
17	A	1229	1182	0.59
18	A	1213	1167	0.20
19	A	1146	1102	0.09
20	A	1049	1009	0.18
21	A	1043	1003	0.01
22	A	959	922	1.65
23	A	860	827	0.44
24	A	846	813	1.78
25	A	754	725	0.04
26	A	518	498	0.23
27	A	393	378	0.00
28	A	311	299	0.01
29	A	174	167	0.00
30	B	3101	2981	95.40
31	B	3091	2972	90.39
32	B	3085	2967	46.39
33	B	3076	2957	8.56
34	B	3041	2924	44.47
35	B	3035	2918	24.41
36	B	3029	2913	25.93
37	B	1470	1414	19.28
38	B	1457	1400	8.75
39	B	1449	1393	0.80
40	B	1391	1337	0.90
41	B	1382	1329	0.66
42	B	1375	1322	2.05
43	B	1338	1287	0.16
44	B	1301	1251	1.59
45	B	1227	1180	0.36
46	B	1201	1155	1.05
47	B	1160	1115	0.58
48	B	1041	1001	0.25
49	B	1025	985	0.56
50	B	966	929	2.57
51	B	872	838	0.32
52	B	825	793	2.99
53	B	730	702	1.30
54	B	485	466	0.54
55	B	334	322	0.07
56	B	276	266	0.06
57	B	113	109	0.04

Unscaled Zero Point Vibrational Energy (zpe) 43697.3 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 42014.9 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 PBE1PBE/cc-pVDZ

A	B	C
0.10451	0.09549	0.05726

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.767
C2	0.704	1.099	0.963
C3	-0.704	-1.099	0.963
C4	0.000	1.570	-0.312
C5	0.000	-1.570	-0.312
C6	0.301	0.701	-1.534
C7	-0.301	-0.701	-1.534
H8	-0.747	0.461	2.436
H9	0.747	-0.461	2.436
H10	1.717	0.761	0.682
H11	-1.717	-0.761	0.682
H12	0.863	1.959	1.636
H13	-0.863	-1.959	1.636
H14	0.334	2.597	-0.538
H15	-0.334	-2.597	-0.538
H16	-1.091	1.640	-0.149
H17	1.091	-1.640	-0.149
H18	1.400	0.623	-1.633
H19	-1.400	-0.623	-1.633
H20	-0.044	1.224	-2.443
H21	0.044	-1.224	-2.443

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		1.5326	1.5326	2.6046	2.6046	3.3872	3.3872	1.1039	1.1039	2.1688	2.1688	2.1446	2.1446	3.4875	3.4875	2.7473	2.7473	3.7286	3.7286	4.3835	4.3835
C2	1.5326		2.6108	1.5306	3.0409	2.5606	3.2383	2.1635	2.1457	1.1049	3.0661	1.1027	3.5014	2.1522	4.1219	2.1797	2.9816	2.7299	3.7591	3.4894	4.1752
C3	1.5326	2.6108		3.0409	1.5306	3.2383	2.5606	2.1457	2.1635	3.0661	1.1049	3.5014	1.1027	4.1219	2.1522	2.9816	2.1797	3.7591	2.7299	4.1752	3.4894
C4	2.6046	1.5306	3.0409		3.1399	1.5292	2.5964	3.0557	3.4973	2.1427	3.0609	2.1652	4.1219	1.1029	4.1860	1.1057	3.3942	2.1453	2.9175	2.1592	3.5138
C5	2.6046	3.0409	1.5306	3.1399		2.5964	1.5292	3.4973	3.0557	3.0609	2.1427	4.1219	2.1652	4.1860	1.1029	3.3942	1.1057	2.9175	2.1453	3.5138	2.1592
C6	3.3872	2.5606	3.2383	1.5292	2.5964		1.5258	4.1125	4.1601	2.6304	3.3345	3.4558	4.2982	2.1415	3.5028	2.1767	2.8326	1.1062	2.1573	1.1037	2.1440
C7	3.3872	3.2383	2.5606	2.5964	1.5292	1.5258		4.1601	4.1125	3.3345	2.6304	4.2982	3.4558	3.5028	2.1415	2.8326	2.1767	2.1573	1.1062	2.1440	1.1037
H8	1.1039	2.1635	2.1457	3.0557	3.4973	4.1125	4.1601		1.7557	3.0395	2.3472	2.3403	2.5514	3.8171	4.2849	2.8613	3.8042	4.6032	4.2607	4.9874	5.2213
H9	1.1039	2.1457	2.1635	3.4973	3.0557	4.1601	4.1125	1.7557		2.3472	3.0395	2.5514	2.3403	4.2849	3.8171	3.8042	2.8613	4.2607	4.6032	5.2213	4.9874
H10	2.1688	1.1049	3.0661	2.1427	3.0609	2.6304	3.3345	3.0395	2.3472		3.7564	1.7535	3.8683	2.6023	4.1189	3.0579	2.6163	2.3406	4.1217	3.6166	4.0620
H11	2.1688	3.0661	1.1049	3.0609	2.1427	3.3345	2.6304	2.3472	3.0395	3.7564		3.8683	1.7535	4.1189	2.6023	2.6163	3.0579	4.1217	2.3406	4.0620	3.6166
H12	2.1446	1.1027	3.5014	2.1652	4.1219	3.4558	4.2982	2.3403	2.5514	1.7535	3.8683		4.2813	2.3259	5.1873	2.6653	4.0233	3.5717	4.7399	4.2420	5.2374
H13	2.1446	3.5014	1.1027	4.1219	2.1652	4.2982	3.4558	2.5514	2.3403	3.8683	1.7535	4.2813		5.1873	2.3259	4.0233	2.6653	4.7399	3.5717	5.2374	4.2420
H14	3.4875	2.1522	4.1219	1.1029	4.1860	2.1415	3.5028	3.8171	4.2849	2.6023	4.1189	2.3259	5.1873		5.2359	1.7599	4.3213	2.4966	3.8167	2.3783	4.2787
H15	3.4875	4.1219	2.1522	4.1860	1.1029	3.5028	2.1415	4.2849	3.8171	4.1189	2.6023	5.1873	2.3259	5.2359		4.3213	1.7599	3.8167	2.4966	4.2787	2.3783
H16	2.7473	2.1797	2.9816	1.1057	3.3942	2.1767	2.8326	2.8613	3.8042	3.0579	2.6163	2.6653	4.0233	1.7599	4.3213		3.9396	3.0731	2.7234	2.5558	3.8408
H17	2.7473	2.9816	2.1797	3.3942	1.1057	2.8326	2.1767	3.8042	2.8613	2.6163	3.0579	4.0233	2.6653	4.3213	1.7599	3.9396		2.7234	3.0731	3.8408	2.5558
H18	3.7286	2.7299	3.7591	2.1453	2.9175	1.1062	2.1573	4.6032	4.2607	2.3406	4.1217	3.5717	4.7399	2.4966	3.8167	3.0731	2.7234		3.0641	1.7613	2.4294
H19	3.7286	3.7591	2.7299	2.9175	2.1453	2.1573	1.1062	4.2607	4.6032	4.1217	2.3406	4.7399	3.5717	3.8167	2.4966	2.7234	3.0731	3.0641		2.4294	1.7613
H20	4.3835	3.4894	4.1752	2.1592	3.5138	1.1037	2.1440	4.9874	5.2213	3.6166	4.0620	4.2420	5.2374	2.3783	4.2787	2.5558	3.8408	1.7613	2.4294		2.4489
H21	4.3835	4.1752	3.4894	3.5138	2.1592	2.1440	1.1037	5.2213	4.9874	4.0620	3.6166	5.2374	4.2420	4.2787	2.3783	3.8408	2.5558	2.4294	1.7613	2.4489

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.480	C1	C2	H10	109.563
C1	C2	H12	107.822	C1	C3	C5	116.480
C1	C3	H11	109.563	C1	C3	H13	107.822
C2	C1	C3	116.802	C2	C1	H8	109.210
C2	C1	H9	107.840	C2	C4	C6	113.616
C2	C4	H14	108.528	C2	C4	H16	110.506
C3	C1	H8	107.840	C3	C1	H9	109.210
C3	C5	C7	113.616	C3	C5	H15	108.528
C3	C5	H17	110.506	C4	C2	H10	107.682
C4	C2	H12	109.540	C4	C6	C7	116.395
C4	C6	H18	107.899	C4	C6	H20	109.117
C5	C3	H11	107.682	C5	C3	H13	109.540
C5	C7	C6	116.395	C5	C7	H19	107.899
C5	C7	H21	109.117	C6	C4	H14	107.803
C6	C4	H16	110.367	C6	C7	H19	109.058
C6	C7	H21	108.172	C7	C5	H15	107.803
C7	C5	H17	110.367	C7	C6	H18	109.058
C7	C6	H20	108.172	H8	C1	H9	105.352
H10	C2	H12	105.178	H11	C3	H13	105.178
H14	C4	H16	105.656	H15	C5	H17	105.656
H18	C6	H20	105.685	H19	C7	H21	105.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	C	-0.065
3	C	-0.065
4	C	-0.051
5	C	-0.051
6	C	-0.055
7	C	-0.055
8	H	0.031
9	H	0.031
10	H	0.029
11	H	0.029
12	H	0.026
13	H	0.026
14	H	0.028
15	H	0.028
16	H	0.026
17	H	0.026
18	H	0.029
19	H	0.029
20	H	0.025
21	H	0.025

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	-0.004	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.417	-0.110	0.000
y	-0.110	-46.400	0.000
z	0.000	0.000	-46.838

Traceless
	x	y	z
x	0.201	-0.110	0.000
y	-0.110	0.228	0.000
z	0.000	0.000	-0.429

Polar
3z²-r²	-0.858
x²-y²	-0.018
xy	-0.110
xz	0.000
yz	0.000

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

	x	y	z
x	10.180	0.394	0.000
y	0.394	11.549	0.000
z	0.000	0.000	11.937

<r²> (average value of r²) Å²

<r²>	228.294
(<r²>)^1/2	15.109

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBE1PBE/cc-pVDZ

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: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)