CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-234.218078
Energy at 298.15K	-234.232154
Nuclear repulsion energy	253.426366

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	2938	150.74
2	A	3238	2923	63.43
3	A	3238	2923	42.17
4	A	3234	2919	8.85
5	A	3229	2914	13.07
6	A	3220	2906	61.35
7	A	3208	2896	50.71
8	A	3192	2881	25.70
9	A	3181	2871	92.72
10	A	3171	2862	24.11
11	A	3170	2862	16.99
12	A	3149	2842	14.48
13	A	1656	1495	0.57
14	A	1630	1471	7.89
15	A	1629	1470	0.39
16	A	1626	1467	0.85
17	A	1625	1467	1.93
18	A	1614	1457	0.00
19	A	1552	1401	2.39
20	A	1527	1378	0.48
21	A	1485	1341	1.69
22	A	1470	1327	0.04
23	A	1459	1317	0.30
24	A	1440	1299	1.81
25	A	1422	1283	0.04
26	A	1376	1242	0.22
27	A	1361	1229	0.66
28	A	1330	1201	0.20
29	A	1316	1188	0.63
30	A	1262	1139	0.49
31	A	1180	1065	0.13
32	A	1129	1019	0.17
33	A	1093	987	0.42
34	A	1070	966	1.98
35	A	1058	955	0.11
36	A	1003	906	0.03
37	A	983	887	0.47
38	A	949	857	0.92
39	A	909	820	0.48
40	A	881	795	0.14
41	A	812	733	0.35
42	A	674	609	0.18
43	A	563	509	0.29
44	A	458	413	0.09
45	A	324	292	0.02
46	A	253	228	0.00
47	A	188	170	0.01
48	A	37	33	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39413.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 35574.1 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/6-31G**

A	B	C
0.20941	0.09789	0.07377

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.699	-0.002	-1.449
C2	0.756	-0.001	-0.360
H3	0.188	-2.124	-0.342
H4	0.161	-1.334	1.219
C5	-0.055	-1.193	0.161
H6	0.187	2.122	-0.349
H7	0.164	1.340	1.215
C8	-0.055	1.193	0.158
H9	-1.908	1.154	-0.971
H10	-2.161	1.184	0.752
C11	-1.525	0.776	-0.028
H12	-2.165	-1.189	0.741
H13	-1.900	-1.150	-0.979
C14	-1.525	-0.777	-0.031
H15	2.740	0.877	-0.334
H16	2.740	-0.877	-0.332
H17	2.327	0.001	1.131
C18	2.225	-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		1.0908	2.4473	3.0303	2.1399	2.4463	3.0301	2.1402	2.8919	3.7982	2.7520	3.7958	2.8802	2.7485	2.4868	2.4866	3.0512	2.1386
C2	1.0908		2.1982	2.1508	1.5334	2.1980	2.1508	1.5335	2.9677	3.3388	2.4331	3.3406	2.9603	2.4318	2.1694	2.1694	2.1658	1.5246
H3	2.4473	2.1982		1.7494	1.0859	4.2464	3.7974	3.3637	3.9419	4.2017	3.3834	2.7544	2.3908	2.2013	3.9391	2.8403	3.3558	2.9686
H4	3.0303	2.1508	1.7494		1.0887	3.7959	2.6739	2.7497	3.9074	3.4565	2.9751	2.3788	3.0186	2.1712	3.7354	3.0445	2.5465	2.7224
C5	2.1399	1.5334	1.0859	1.0887		3.3631	2.7517	2.3863	3.1977	3.2297	2.4649	2.1885	2.1696	1.5396	3.5130	2.8560	2.8357	2.5757
H6	2.4463	2.1980	4.2464	3.7959	3.3631		1.7492	1.0858	2.3900	2.7577	2.2016	4.2054	3.9324	3.3817	2.8413	3.9396	3.3577	2.9696
H7	3.0301	2.1508	3.7974	2.6739	2.7517	1.7492		1.0887	3.0173	2.3758	2.1715	3.4703	3.9082	2.9806	3.0412	3.7343	2.5451	2.7206
C8	2.1402	1.5335	3.3637	2.7497	2.3863	1.0858	1.0887		2.1707	2.1882	1.5400	3.2356	3.1927	2.4656	2.8556	3.5130	2.8357	2.5756
H9	2.8919	2.9677	3.9419	3.9074	3.1977	2.3900	3.0173	2.1707		1.7407	1.0856	2.9132	2.3048	2.1815	4.7003	5.1134	4.8669	4.4110
H10	3.7982	3.3388	4.2017	3.4565	3.2297	2.7577	2.3758	2.1882	1.7407		1.0848	2.3724	2.9171	2.2047	5.0293	5.4263	4.6567	4.5969
C11	2.7520	2.4331	3.3834	2.9751	2.4649	2.2016	2.1715	1.5400	1.0856	1.0848		2.2051	2.1812	1.5532	4.2779	4.5853	4.0972	3.8308
H12	3.7958	3.3406	2.7544	2.3788	2.1885	4.2054	3.4703	3.2356	2.9132	2.3724	2.2051		1.7409	1.0848	5.4301	5.0312	4.6636	4.6008
H13	2.8802	2.9603	2.3908	3.0186	2.1696	3.9324	3.9082	3.1927	2.3048	2.9171	2.1812	1.7409		1.0856	5.1051	4.6936	4.8633	4.4045
C14	2.7485	2.4318	2.2013	2.1712	1.5396	3.3817	2.9806	2.4656	2.1815	2.2047	1.5532	1.0848	1.0856		4.5843	4.2769	4.0981	3.8303
H15	2.4868	2.1694	3.9391	3.7354	3.5130	2.8413	3.0412	2.8556	4.7003	5.0293	4.2779	5.4301	5.1051	4.5843		1.7541	1.7559	1.0864
H16	2.4866	2.1694	2.8403	3.0445	2.8560	3.9396	3.7343	3.5130	5.1134	5.4263	4.5853	5.0312	4.6936	4.2769	1.7541		1.7559	1.0864
H17	3.0512	2.1658	3.3558	2.5465	2.8357	3.3577	2.5451	2.8357	4.8669	4.6567	4.0972	4.6636	4.8633	4.0981	1.7559	1.7559		1.0872
C18	2.1386	1.5246	2.9686	2.7224	2.5757	2.9696	2.7206	2.5756	4.4110	4.5969	3.8308	4.6008	4.4045	3.8303	1.0864	1.0864	1.0872

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	108.076	H1	C2	C8	108.090
H1	C2	C18	108.573	C2	C5	H3	113.008
C2	C5	H4	109.044	C2	C5	C14	104.622
C2	C8	H6	112.990	C2	C8	H7	109.034
C2	C8	C11	104.678	C2	C18	H15	111.270
C2	C18	H16	111.269	C2	C18	H17	110.934
H3	C5	H4	107.123	H3	C5	C14	112.807
H4	C5	C14	110.216	C5	C2	C8	102.174
C5	C2	C18	114.765	C5	C14	C11	105.687
C5	C14	H12	111.834	C5	C14	H13	110.270
H6	C8	H7	107.109	H6	C8	C11	112.802
H7	C8	C11	110.207	C8	C2	C18	114.751
C8	C11	H9	110.327	C8	C11	H10	111.780
C8	C11	C14	105.706	H9	C11	H10	106.650
H9	C11	C14	110.264	H10	C11	C14	112.170
C11	C14	H12	112.201	C11	C14	H13	110.243
H12	C14	H13	106.659	H15	C18	H16	107.663
H15	C18	H17	107.768	H16	C18	H17	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG
1	H	0.109	-0.059
2	C	-0.132	0.326
3	H	0.113	-0.011
4	H	0.107	0.002
5	C	-0.212	-0.041
6	H	0.113	-0.013
7	H	0.107	0.001
8	C	-0.212	-0.037
9	H	0.116	-0.003
10	H	0.116	0.002
11	C	-0.232	-0.007
12	H	0.116	0.004
13	H	0.116	-0.000
14	C	-0.232	-0.016
15	H	0.110	0.078
16	H	0.110	0.079
17	H	0.106	0.078
18	C	-0.318	-0.383

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

	x	y	z	Total
	-0.021	-0.000	-0.066	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.037	-0.000	-0.207
y	-0.000	-40.514	-0.001
z	-0.207	-0.001	-39.506

Traceless
	x	y	z
x	-1.027	-0.000	-0.207
y	-0.000	-0.242	-0.001
z	-0.207	-0.001	1.270

Polar
3z²-r²	2.539
x²-y²	-0.523
xy	-0.000
xz	-0.207
yz	-0.001

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

	x	y	z
x	9.515	0.000	-0.010
y	0.000	8.781	0.000
z	-0.010	0.000	8.114

<r²> (average value of r²) Å²

<r²>	178.789
(<r²>)^1/2	13.371

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

using model chemistry: HF/6-31G**

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/6-31G**

States and conformations

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