CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-235.674384
Energy at 298.15K	-235.688155
Nuclear repulsion energy	252.808099

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	2999	100.68
2	A	3138	2993	33.70
3	A	3132	2987	28.46
4	A	3125	2981	16.12
5	A	3122	2977	4.61
6	A	3113	2969	37.87
7	A	3087	2944	47.30
8	A	3073	2931	22.28
9	A	3056	2914	73.92
10	A	3048	2907	20.98
11	A	3048	2907	22.41
12	A	3027	2886	6.77
13	A	1557	1485	2.27
14	A	1543	1471	13.43
15	A	1536	1465	4.06
16	A	1535	1464	3.90
17	A	1535	1464	2.98
18	A	1525	1455	0.54
19	A	1451	1384	5.87
20	A	1409	1344	2.01
21	A	1376	1312	0.46
22	A	1361	1298	1.07
23	A	1355	1292	0.50
24	A	1345	1283	0.94
25	A	1336	1274	0.01
26	A	1288	1229	0.29
27	A	1273	1214	0.49
28	A	1236	1179	0.51
29	A	1228	1171	0.33
30	A	1185	1130	2.29
31	A	1137	1085	0.02
32	A	1079	1029	0.59
33	A	1050	1001	1.49
34	A	1026	978	3.84
35	A	1006	959	1.36
36	A	955	911	0.07
37	A	939	895	0.32
38	A	913	871	1.88
39	A	872	832	1.75
40	A	836	797	0.39
41	A	776	740	1.42
42	A	636	607	0.60
43	A	537	512	0.72
44	A	427	408	0.20
45	A	305	290	0.08
46	A	230	219	0.00
47	A	177	169	0.02
48	A	36	34	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37561.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 35822.6 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 B1B95/6-31G

A	B	C
0.20850	0.09765	0.07369

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.696	-0.002	-1.467
C2	0.758	-0.001	-0.368
H3	0.193	-2.134	-0.338
H4	0.169	-1.321	1.230
C5	-0.054	-1.193	0.162
H6	0.192	2.133	-0.345
H7	0.173	1.327	1.226
C8	-0.054	1.193	0.160
H9	-1.912	1.160	-0.979
H10	-2.167	1.187	0.759
C11	-1.527	0.777	-0.028
H12	-2.171	-1.192	0.749
H13	-1.905	-1.156	-0.986
C14	-1.526	-0.778	-0.031
H15	2.747	0.884	-0.329
H16	2.747	-0.885	-0.327
H17	2.309	0.001	1.142
C18	2.224	-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		1.1005	2.4641	3.0478	2.1524	2.4633	3.0476	2.1527	2.8960	3.8154	2.7598	3.8132	2.8848	2.7565	2.5076	2.5075	3.0675	2.1526
C2	1.1005		2.2073	2.1552	1.5370	2.2072	2.1551	1.5371	2.9749	3.3519	2.4379	3.3536	2.9680	2.4366	2.1769	2.1769	2.1645	1.5237
H3	2.4641	2.2073		1.7660	1.0942	4.2665	3.7976	3.3732	3.9609	4.2189	3.3955	2.7669	2.4037	2.2112	3.9538	2.8434	3.3509	2.9713
H4	3.0478	2.1552	1.7660		1.0984	3.7963	2.6482	2.7422	3.9199	3.4601	2.9773	2.3926	3.0400	2.1821	3.7336	3.0430	2.5172	2.7133
C5	2.1524	1.5370	1.0942	1.0984		3.3727	2.7441	2.3859	3.2072	3.2375	2.4670	2.1965	2.1784	1.5417	3.5215	2.8604	2.8233	2.5739
H6	2.4633	2.2072	4.2665	3.7963	3.3727		1.7658	1.0942	2.4028	2.7701	2.2114	4.2225	3.9519	3.3939	2.8444	3.9543	3.3524	2.9722
H7	3.0476	2.1551	3.7976	2.6482	2.7441	1.7658		1.0984	3.0388	2.3897	2.1823	3.4732	3.9207	2.9825	3.0400	3.7323	2.5156	2.7115
C8	2.1527	1.5371	3.3732	2.7422	2.3859	1.0942	1.0984		2.1793	2.1962	1.5421	3.2431	3.2024	2.4675	2.8601	3.5215	2.8232	2.5738
H9	2.8960	2.9749	3.9609	3.9199	3.2072	2.4028	3.0388	2.1793		1.7560	1.0948	2.9293	2.3151	2.1906	4.7124	5.1296	4.8640	4.4167
H10	3.8154	3.3519	4.2189	3.4601	3.2375	2.7701	2.3897	2.1962	1.7560		1.0935	2.3790	2.9330	2.2123	5.0419	5.4422	4.6462	4.6033
C11	2.7598	2.4379	3.3955	2.9773	2.4670	2.2114	2.1823	1.5421	1.0948	1.0935		2.2126	2.1904	1.5549	4.2860	4.5957	4.0849	3.8313
H12	3.8132	3.3536	2.7669	2.3926	2.1965	4.2225	3.4732	3.2431	2.9293	2.3790	2.2126		1.7562	1.0935	5.4459	5.0437	4.6528	4.6070
H13	2.8848	2.9680	2.4037	3.0400	2.1784	3.9519	3.9207	3.2024	2.3151	2.9330	2.1904	1.7562		1.0948	5.1217	4.7061	4.8607	4.4106
C14	2.7565	2.4366	2.2112	2.1821	1.5417	3.3939	2.9825	2.4675	2.1906	2.2123	1.5549	1.0935	1.0948		4.5948	4.2850	4.0859	3.8309
H15	2.5076	2.1769	3.9538	3.7336	3.5215	2.8444	3.0400	2.8601	4.7124	5.0419	4.2860	5.4459	5.1217	4.5948		1.7688	1.7707	1.0946
H16	2.5075	2.1769	2.8434	3.0430	2.8604	3.9543	3.7323	3.5215	5.1296	5.4422	4.5957	5.0437	4.7061	4.2850	1.7688		1.7707	1.0946
H17	3.0675	2.1645	3.3509	2.5172	2.8233	3.3524	2.5156	2.8232	4.8640	4.6462	4.0849	4.6528	4.8607	4.0859	1.7707	1.7707		1.0963
C18	2.1526	1.5237	2.9713	2.7133	2.5739	2.9722	2.7115	2.5738	4.4167	4.6033	3.8313	4.6070	4.4106	3.8309	1.0946	1.0946	1.0963

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	108.244	H1	C2	C8	108.260
H1	C2	C18	109.158	C2	C5	H3	112.971
C2	C5	H4	108.579	C2	C5	C14	104.639
C2	C8	H6	112.954	C2	C8	H7	108.568
C2	C8	C11	104.695	C2	C18	H15	111.435
C2	C18	H16	111.435	C2	C18	H17	110.342
H3	C5	H4	107.302	H3	C5	C14	112.946
H4	C5	C14	110.357	C5	C2	C8	101.810
C5	C2	C18	114.478	C5	C14	C11	105.622
C5	C14	H12	111.797	C5	C14	H13	110.276
H6	C8	H7	107.287	H6	C8	C11	112.940
H7	C8	C11	110.350	C8	C2	C18	114.464
C8	C11	H9	110.328	C8	C11	H10	111.746
C8	C11	C14	105.640	H9	C11	H10	106.737
H9	C11	C14	110.325	H10	C11	C14	112.120
C11	C14	H12	112.150	C11	C14	H13	110.305
H12	C14	H13	106.745	H15	C18	H16	107.795
H15	C18	H17	107.839	H16	C18	H17	107.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	H	0.147
2	C	-0.156
3	H	0.147
4	H	0.145
5	C	-0.287
6	H	0.147
7	H	0.145
8	C	-0.287
9	H	0.152
10	H	0.150
11	C	-0.302
12	H	0.150
13	H	0.152
14	C	-0.302
15	H	0.149
16	H	0.149
17	H	0.145
18	C	-0.444

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

	x	y	z	Total
	-0.008	0.000	-0.070	0.070
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.027	-0.000	-0.163
y	-0.000	-39.771	-0.000
z	-0.163	-0.000	-39.010

Traceless
	x	y	z
x	-0.637	-0.000	-0.163
y	-0.000	-0.252	-0.000
z	-0.163	-0.000	0.889

Polar
3z²-r²	1.778
x²-y²	-0.256
xy	-0.000
xz	-0.163
yz	-0.000

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

	x	y	z
x	9.680	0.000	-0.012
y	0.000	8.880	0.000
z	-0.012	0.000	8.227

<r²> (average value of r²) Å²

<r²>	178.743
(<r²>)^1/2	13.369

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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