CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-235.880204
Energy at 298.15K	-235.894003
HF Energy	-235.880204
Nuclear repulsion energy	253.486169

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	2994	91.54
2	A	3127	2986	33.08
3	A	3120	2979	35.10
4	A	3118	2978	13.23
5	A	3114	2974	6.59
6	A	3107	2967	48.10
7	A	3081	2942	47.88
8	A	3067	2929	18.02
9	A	3054	2917	75.16
10	A	3047	2910	22.25
11	A	3045	2908	18.18
12	A	3028	2891	7.26
13	A	1536	1467	2.06
14	A	1514	1446	10.93
15	A	1512	1444	4.58
16	A	1507	1440	3.88
17	A	1500	1432	2.51
18	A	1496	1429	1.31
19	A	1424	1360	6.02
20	A	1405	1342	1.16
21	A	1362	1301	0.80
22	A	1352	1291	0.35
23	A	1342	1282	0.61
24	A	1335	1275	0.73
25	A	1310	1251	0.01
26	A	1274	1217	0.27
27	A	1263	1206	0.39
28	A	1228	1173	0.33
29	A	1217	1162	0.46
30	A	1175	1122	1.20
31	A	1119	1069	0.01
32	A	1066	1018	0.36
33	A	1036	990	0.82
34	A	1009	964	3.25
35	A	995	951	0.70
36	A	947	905	0.00
37	A	929	887	0.47
38	A	906	865	1.44
39	A	867	828	1.11
40	A	833	796	0.11
41	A	769	735	0.65
42	A	639	610	0.22
43	A	540	516	0.46
44	A	440	420	0.11
45	A	309	295	0.02
46	A	228	218	0.01
47	A	182	174	0.01
48	A	37	35	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37323.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 35643.8 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 wB97X-D/TZVP

A	B	C
0.20954	0.09821	0.07405

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.694	-0.002	-1.457
C2	0.756	-0.001	-0.361
H3	0.192	-2.129	-0.341
H4	0.166	-1.324	1.224
C5	-0.054	-1.190	0.160
H6	0.190	2.127	-0.348
H7	0.170	1.329	1.220
C8	-0.054	1.191	0.157
H9	-1.906	1.156	-0.976
H10	-2.162	1.186	0.756
C11	-1.523	0.776	-0.027
H12	-2.167	-1.191	0.746
H13	-1.899	-1.152	-0.984
C14	-1.522	-0.776	-0.030
H15	2.739	0.882	-0.332
H16	2.739	-0.883	-0.330
H17	2.312	0.001	1.139
C18	2.220	-0.000	0.049

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0972	2.4534	3.0356	2.1414	2.4527	3.0354	2.1417	2.8871	3.8032	2.7503	3.8010	2.8757	2.7470	2.4957	2.4955	3.0586	2.1435
C2	1.0972		2.2017	2.1480	1.5309	2.2017	2.1479	1.5310	2.9670	3.3422	2.4305	3.3440	2.9599	2.4292	2.1710	2.1710	2.1617	1.5204
H3	2.4534	2.2017		1.7605	1.0917	4.2559	3.7942	3.3658	3.9491	4.2109	3.3875	2.7608	2.3950	2.2053	3.9440	2.8356	3.3503	2.9660
H4	3.0356	2.1480	1.7605		1.0954	3.7930	2.6533	2.7411	3.9101	3.4559	2.9715	2.3851	3.0282	2.1740	3.7296	3.0382	2.5239	2.7116
C5	2.1414	1.5309	1.0917	1.0954		3.3654	2.7429	2.3815	3.1980	3.2321	2.4614	2.1920	2.1706	1.5372	3.5130	2.8526	2.8248	2.5693
H6	2.4527	2.2017	4.2559	3.7930	3.3654		1.7603	1.0917	2.3942	2.7640	2.2056	4.2146	3.9400	3.3860	2.8365	3.9445	3.3519	2.9669
H7	3.0354	2.1479	3.7942	2.6533	2.7429	1.7603		1.0953	3.0270	2.3821	2.1742	3.4690	3.9108	2.9766	3.0351	3.7284	2.5222	2.7098
C8	2.1417	1.5310	3.3658	2.7411	2.3815	1.0917	1.0953		2.1716	2.1916	1.5376	3.2378	3.1931	2.4620	2.8522	3.5129	2.8247	2.5692
H9	2.8871	2.9670	3.9491	3.9101	3.1980	2.3942	3.0270	2.1716		1.7505	1.0917	2.9225	2.3087	2.1854	4.6977	5.1143	4.8583	4.4060
H10	3.8032	3.3422	4.2109	3.4559	3.2321	2.7640	2.3821	2.1916	1.7505		1.0906	2.3770	2.9263	2.2087	5.0297	5.4299	4.6447	4.5945
C11	2.7503	2.4305	3.3875	2.9715	2.4614	2.2056	2.1742	1.5376	1.0917	1.0906		2.2090	2.1851	1.5522	4.2742	4.5836	4.0828	3.8232
H12	3.8010	3.3440	2.7608	2.3851	2.1920	4.2146	3.4690	3.2378	2.9225	2.3770	2.2090		1.7506	1.0906	5.4336	5.0316	4.6515	4.5983
H13	2.8757	2.9599	2.3950	3.0282	2.1706	3.9400	3.9108	3.1931	2.3087	2.9263	2.1851	1.7506		1.0918	5.1062	4.6914	4.8549	4.3997
C14	2.7470	2.4292	2.2053	2.1740	1.5372	3.3860	2.9766	2.4620	2.1854	2.2087	1.5522	1.0906	1.0918		4.5827	4.2733	4.0838	3.8227
H15	2.4957	2.1710	3.9440	3.7296	3.5130	2.8365	3.0351	2.8522	4.6977	5.0297	4.2742	5.4336	5.1062	4.5827		1.7655	1.7669	1.0923
H16	2.4955	2.1710	2.8356	3.0382	2.8526	3.9445	3.7284	3.5129	5.1143	5.4299	4.5836	5.0316	4.6914	4.2733	1.7655		1.7669	1.0923
H17	3.0586	2.1617	3.3503	2.5239	2.8248	3.3519	2.5222	2.8247	4.8583	4.6447	4.0828	4.6515	4.8549	4.0838	1.7669	1.7669		1.0938
C18	2.1435	1.5204	2.9660	2.7116	2.5693	2.9669	2.7098	2.5692	4.4060	4.5945	3.8232	4.5983	4.3997	3.8227	1.0923	1.0923	1.0938

picture of Cyclopentane, methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	107.998	H1	C2	C8	108.016
H1	C2	C18	108.871	C2	C5	H3	113.113
C2	C5	H4	108.607	C2	C5	C14	104.700
C2	C8	H6	113.100	C2	C8	H7	108.593
C2	C8	C11	104.754	C2	C18	H15	111.335
C2	C18	H16	111.336	C2	C18	H17	110.498
H3	C5	H4	107.212	H3	C5	C14	112.948
H4	C5	C14	110.212	C5	C2	C8	102.113
C5	C2	C18	114.708	C5	C14	C11	105.638
C5	C14	H12	111.930	C5	C14	H13	110.155
H6	C8	H7	107.197	H6	C8	C11	112.947
H7	C8	C11	110.200	C8	C2	C18	114.693
C8	C11	H9	110.213	C8	C11	H10	111.875
C8	C11	C14	105.656	H9	C11	H10	106.663
H9	C11	C14	110.282	H10	C11	C14	112.205
C11	C14	H12	112.235	C11	C14	H13	110.260
H12	C14	H13	106.672	H15	C18	H16	107.833
H15	C18	H17	107.842	H16	C18	H17	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.126
2	C	-0.087
3	H	0.132
4	H	0.121
5	C	-0.270
6	H	0.132
7	H	0.121
8	C	-0.271
9	H	0.127
10	H	0.125
11	C	-0.252
12	H	0.125
13	H	0.127
14	C	-0.252
15	H	0.123
16	H	0.123
17	H	0.110
18	C	-0.360

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.012	-0.000	-0.098	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.812	-0.000	-0.285
y	-0.000	-40.318	-0.001
z	-0.285	-0.001	-39.241

Traceless
	x	y	z
x	-1.032	-0.000	-0.285
y	-0.000	-0.292	-0.001
z	-0.285	-0.001	1.324

Polar
3z²-r²	2.647
x²-y²	-0.493
xy	-0.000
xz	-0.285
yz	-0.001

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

	x	y	z
x	11.116	0.000	0.041
y	0.000	10.113	0.000
z	0.041	0.000	9.138

<r²> (average value of r²) Å²

<r²>	178.279
(<r²>)^1/2	13.352

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)

using model chemistry: wB97X-D/TZVP

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 C6H12 (Cyclopentane, methyl-)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)