CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.284801
Energy at 298.15K	-234.298882
HF Energy	-234.284801
Nuclear repulsion energy	253.899990

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	2924	157.20
2	A	3207	2907	39.01
3	A	3205	2905	78.84
4	A	3203	2903	2.56
5	A	3199	2900	26.29
6	A	3190	2892	73.85
7	A	3182	2884	47.58
8	A	3166	2869	15.11
9	A	3155	2859	98.55
10	A	3146	2852	13.15
11	A	3144	2850	20.98
12	A	3117	2826	13.35
13	A	1645	1491	1.01
14	A	1620	1468	7.02
15	A	1619	1468	1.52
16	A	1614	1463	3.03
17	A	1613	1462	2.98
18	A	1606	1455	0.00
19	A	1538	1394	3.28
20	A	1518	1376	0.96
21	A	1475	1337	0.97
22	A	1460	1323	0.03
23	A	1450	1314	0.20
24	A	1432	1298	1.32
25	A	1417	1284	0.00
26	A	1370	1242	0.25
27	A	1354	1227	0.46
28	A	1323	1199	0.18
29	A	1310	1188	0.43
30	A	1255	1138	0.59
31	A	1174	1064	0.19
32	A	1121	1017	0.15
33	A	1087	985	0.39
34	A	1065	965	1.78
35	A	1053	954	0.05
36	A	999	906	0.01
37	A	978	886	0.53
38	A	944	855	0.84
39	A	906	821	0.48
40	A	877	795	0.09
41	A	810	734	0.39
42	A	674	611	0.10
43	A	563	510	0.29
44	A	457	414	0.12
45	A	323	293	0.01
46	A	252	229	0.00
47	A	189	171	0.00
48	A	37	33	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39132.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35469.6 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/Def2TZVPP

A	B	C
0.21025	0.09823	0.07404

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.695	-0.002	-1.443
C2	0.756	-0.000	-0.356
H3	0.188	-2.122	-0.332
H4	0.156	-1.326	1.219
C5	-0.056	-1.190	0.162
H6	0.186	2.121	-0.340
H7	0.159	1.331	1.215
C8	-0.056	1.190	0.159
H9	-1.901	1.151	-0.972
H10	-2.161	1.183	0.744
C11	-1.523	0.775	-0.029
H12	-2.165	-1.188	0.734
H13	-1.893	-1.147	-0.980
C14	-1.522	-0.775	-0.032
H15	2.738	0.874	-0.336
H16	2.738	-0.875	-0.334
H17	2.328	0.001	1.126
C18	2.223	-0.000	0.046

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0887	2.4467	3.0211	2.1333	2.4458	3.0209	2.1335	2.8790	3.7871	2.7425	3.7848	2.8678	2.7392	2.4837	2.4834	3.0438	2.1338
C2	1.0887		2.1967	2.1437	1.5304	2.1966	2.1437	1.5305	2.9602	3.3345	2.4292	3.3362	2.9531	2.4280	2.1669	2.1669	2.1603	1.5216
H3	2.4467	2.1967		1.7440	1.0832	4.2432	3.7840	3.3578	3.9351	4.1954	3.3783	2.7469	2.3874	2.1972	3.9352	2.8392	3.3491	2.9651
H4	3.0211	2.1437	1.7440		1.0862	3.7826	2.6565	2.7382	3.8937	3.4480	2.9645	2.3751	3.0103	2.1643	3.7317	3.0469	2.5471	2.7218
C5	2.1333	1.5304	1.0832	1.0862		3.3573	2.7402	2.3803	3.1887	3.2251	2.4595	2.1853	2.1633	1.5360	3.5095	2.8554	2.8339	2.5740
H6	2.4458	2.1966	4.2432	3.7826	3.3573		1.7438	1.0832	2.3865	2.7500	2.1975	4.1990	3.9260	3.3767	2.8401	3.9356	3.3508	2.9659
H7	3.0209	2.1437	3.7840	2.6565	2.7402	1.7438		1.0862	3.0092	2.3722	2.1645	3.4611	3.8945	2.9697	3.0437	3.7306	2.5456	2.7200
C8	2.1335	1.5305	3.3578	2.7382	2.3803	1.0832	1.0862		2.1643	2.1850	1.5364	3.2307	3.1839	2.4601	2.8550	3.5095	2.8339	2.5738
H9	2.8790	2.9602	3.9351	3.8937	3.1887	2.3865	3.0092	2.1643		1.7351	1.0829	2.9069	2.2983	2.1764	4.6905	5.1022	4.8583	4.4010
H10	3.7871	3.3345	4.1954	3.4480	3.2251	2.7500	2.3722	2.1850	1.7351		1.0820	2.3714	2.9106	2.2016	5.0263	5.4224	4.6579	4.5947
C11	2.7425	2.4292	3.3783	2.9645	2.4595	2.1975	2.1645	1.5364	1.0829	1.0820		2.2020	2.1761	1.5505	4.2733	4.5797	4.0942	3.8264
H12	3.7848	3.3362	2.7469	2.3751	2.1853	4.1990	3.4611	3.2307	2.9069	2.3714	2.2020		1.7352	1.0820	5.4260	5.0282	4.6645	4.5984
H13	2.8678	2.9531	2.3874	3.0103	2.1633	3.9260	3.8945	3.1839	2.2983	2.9106	2.1761	1.7352		1.0829	5.0941	4.6841	4.8548	4.3947
C14	2.7392	2.4280	2.1972	2.1643	1.5360	3.3767	2.9697	2.4601	2.1764	2.2016	1.5505	1.0820	1.0829		4.5788	4.2724	4.0950	3.8259
H15	2.4837	2.1669	3.9352	3.7317	3.5095	2.8401	3.0437	2.8550	4.6905	5.0263	4.2733	5.4260	5.0941	4.5788		1.7495	1.7513	1.0841
H16	2.4834	2.1669	2.8392	3.0469	2.8554	3.9356	3.7306	3.5095	5.1022	5.4224	4.5797	5.0282	4.6841	4.2724	1.7495		1.7513	1.0841
H17	3.0438	2.1603	3.3491	2.5471	2.8339	3.3508	2.5456	2.8339	4.8583	4.6579	4.0942	4.6645	4.8548	4.0950	1.7513	1.7513		1.0849
C18	2.1338	1.5216	2.9651	2.7218	2.5740	2.9659	2.7200	2.5738	4.4010	4.5947	3.8264	4.5984	4.3947	3.8259	1.0841	1.0841	1.0849

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	107.889	H1	C2	C8	107.904
H1	C2	C18	108.521	C2	C5	H3	113.278
C2	C5	H4	108.840	C2	C5	C14	104.707
C2	C8	H6	113.260	C2	C8	H7	108.832
C2	C8	C11	104.761	C2	C18	H15	111.424
C2	C18	H16	111.424	C2	C18	H17	110.845
H3	C5	H4	107.008	H3	C5	C14	112.907
H4	C5	C14	110.063	C5	C2	C8	102.094
C5	C2	C18	114.997	C5	C14	C11	105.659
C5	C14	H12	112.004	C5	C14	H13	110.184
H6	C8	H7	106.995	H6	C8	C11	112.900
H7	C8	C11	110.056	C8	C2	C18	114.982
C8	C11	H9	110.242	C8	C11	H10	111.948
C8	C11	C14	105.676	H9	C11	H10	106.542
H9	C11	C14	110.209	H10	C11	C14	112.277
C11	C14	H12	112.309	C11	C14	H13	110.186
H12	C14	H13	106.551	H15	C18	H16	107.587
H15	C18	H17	107.690	H16	C18	H17	107.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	H	0.013
2	C	0.119
3	H	0.050
4	H	0.037
5	C	-0.128
6	H	0.050
7	H	0.038
8	C	-0.128
9	H	0.047
10	H	0.052
11	C	-0.094
12	H	0.052
13	H	0.047
14	C	-0.094
15	H	0.060
16	H	0.060
17	H	0.044
18	C	-0.223

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

	x	y	z	Total
	-0.022	-0.000	-0.086	0.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.392	-0.000	-0.277
y	-0.000	-40.742	-0.001
z	-0.277	-0.001	-39.465

Traceless
	x	y	z
x	-1.289	-0.000	-0.277
y	-0.000	-0.313	-0.001
z	-0.277	-0.001	1.602

Polar
3z²-r²	3.204
x²-y²	-0.650
xy	-0.000
xz	-0.277
yz	-0.001

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

	x	y	z
x	10.789	0.000	0.036
y	0.000	9.806	0.000
z	0.036	0.000	8.756

<r²> (average value of r²) Å²

<r²>	178.344
(<r²>)^1/2	13.355

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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