CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-235.889357
Energy at 298.15K	-235.903031
Nuclear repulsion energy	252.111384

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2989	104.02
2	A	3104	2983	34.38
3	A	3100	2978	30.30
4	A	3093	2971	11.89
5	A	3088	2967	6.33
6	A	3081	2960	47.26
7	A	3063	2943	49.34
8	A	3051	2931	18.98
9	A	3036	2917	76.17
10	A	3029	2910	10.11
11	A	3026	2907	22.99
12	A	3001	2883	11.60
13	A	1534	1474	0.71
14	A	1516	1456	8.14
15	A	1511	1452	1.73
16	A	1509	1450	0.76
17	A	1509	1450	0.64
18	A	1499	1440	0.00
19	A	1427	1371	1.81
20	A	1399	1345	0.78
21	A	1360	1306	2.42
22	A	1344	1291	0.05
23	A	1337	1285	0.82
24	A	1327	1275	1.64
25	A	1306	1254	0.04
26	A	1269	1219	0.13
27	A	1253	1204	0.68
28	A	1221	1174	0.24
29	A	1209	1161	0.35
30	A	1162	1117	0.87
31	A	1105	1061	0.10
32	A	1050	1009	0.30
33	A	1022	982	0.65
34	A	998	959	2.08
35	A	983	945	0.48
36	A	933	896	0.04
37	A	918	882	0.14
38	A	891	856	0.83
39	A	853	819	0.86
40	A	818	786	0.25
41	A	758	728	0.73
42	A	628	604	0.38
43	A	530	509	0.60
44	A	427	410	0.20
45	A	303	291	0.04
46	A	235	226	0.00
47	A	178	171	0.01
48	A	27	26	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37062.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 35609.3 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 B3LYP/6-31G**

A	B	C
0.20733	0.09701	0.07312

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.704	-0.002	-1.462
C2	0.762	-0.001	-0.362
H3	0.192	-2.138	-0.346
H4	0.166	-1.339	1.226
C5	-0.055	-1.198	0.159
H6	0.190	2.136	-0.355
H7	0.170	1.346	1.221
C8	-0.055	1.198	0.156
H9	-1.923	1.161	-0.976
H10	-2.171	1.192	0.761
C11	-1.532	0.780	-0.026
H12	-2.176	-1.198	0.749
H13	-1.914	-1.157	-0.985
C14	-1.531	-0.780	-0.030
H15	2.756	0.883	-0.331
H16	2.756	-0.885	-0.329
H17	2.331	0.002	1.143
C18	2.233	-0.000	0.050

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1011	2.4632	3.0503	2.1528	2.4622	3.0501	2.1531	2.9139	3.8259	2.7705	3.8232	2.9003	2.7665	2.5046	2.5045	3.0709	2.1501
C2	1.1011		2.2117	2.1613	1.5402	2.2116	2.1612	1.5404	2.9885	3.3596	2.4462	3.3617	2.9800	2.4447	2.1819	2.1819	2.1744	1.5279
H3	2.4632	2.2117		1.7634	1.0954	4.2733	3.8195	3.3823	3.9685	4.2303	3.4038	2.7729	2.4089	2.2159	3.9627	2.8542	3.3715	2.9819
H4	3.0503	2.1613	1.7634		1.0987	3.8178	2.6848	2.7628	3.9323	3.4766	2.9904	2.3944	3.0411	2.1844	3.7520	3.0555	2.5479	2.7292
C5	2.1528	1.5402	1.0954	1.0987		3.3816	2.7651	2.3958	3.2155	3.2481	2.4752	2.2015	2.1829	1.5456	3.5321	2.8707	2.8457	2.5847
H6	2.4622	2.2116	4.2733	3.8178	3.3816		1.7632	1.0953	2.4079	2.7768	2.2163	4.2347	3.9575	3.4019	2.8556	3.9634	3.3735	2.9830
H7	3.0501	2.1612	3.8195	2.6848	2.7651	1.7632		1.0987	3.0396	2.3910	2.1846	3.4926	3.9332	2.9968	3.0519	3.7505	2.5461	2.7272
C8	2.1531	1.5404	3.3823	2.7628	2.3958	1.0953	1.0987		2.1841	2.2012	1.5461	3.2549	3.2097	2.4759	2.8704	3.5321	2.8456	2.5846
H9	2.9139	2.9885	3.9685	3.9323	3.2155	2.4079	3.0396	2.1841		1.7546	1.0953	2.9335	2.3179	2.1948	4.7311	5.1473	4.8912	4.4348
H10	3.8259	3.3596	4.2303	3.4766	3.2481	2.7768	2.3910	2.2012	1.7546		1.0944	2.3903	2.9381	2.2196	5.0566	5.4572	4.6725	4.6175
C11	2.7705	2.4462	3.4038	2.9904	2.4752	2.2163	2.1846	1.5461	1.0953	1.0944		2.2201	2.1945	1.5605	4.3005	4.6101	4.1103	3.8456
H12	3.8232	3.3617	2.7729	2.3944	2.2015	4.2347	3.4926	3.2549	2.9335	2.3903	2.2201		1.7547	1.0944	5.4617	5.0587	4.6807	4.6221
H13	2.9003	2.9800	2.4089	3.0411	2.1829	3.9575	3.9332	3.2097	2.3179	2.9381	2.1945	1.7547		1.0953	5.1376	4.7234	4.8871	4.4273
C14	2.7665	2.4447	2.2159	2.1844	1.5456	3.4019	2.9968	2.4759	2.1948	2.2196	1.5605	1.0944	1.0953		4.6090	4.2992	4.1114	3.8450
H15	2.5046	2.1819	3.9627	3.7520	3.5321	2.8556	3.0519	2.8704	4.7311	5.0566	4.3005	5.4617	5.1376	4.6090		1.7681	1.7698	1.0956
H16	2.5045	2.1819	2.8542	3.0555	2.8707	3.9634	3.7505	3.5321	5.1473	5.4572	4.6101	5.0587	4.7234	4.2992	1.7681		1.7698	1.0956
H17	3.0709	2.1744	3.3715	2.5479	2.8457	3.3735	2.5461	2.8456	4.8912	4.6725	4.1103	4.6807	4.8871	4.1114	1.7698	1.7698		1.0968
C18	2.1501	1.5279	2.9819	2.7292	2.5847	2.9830	2.7272	2.5846	4.4348	4.6175	3.8456	4.6221	4.4273	3.8450	1.0956	1.0956	1.0968

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	108.029	H1	C2	C8	108.046
H1	C2	C18	108.658	C2	C5	H3	113.019
C2	C5	H4	108.816	C2	C5	C14	104.788
C2	C8	H6	112.999	C2	C8	H7	108.803
C2	C8	C11	104.853	C2	C18	H15	111.483
C2	C18	H16	111.482	C2	C18	H17	110.804
H3	C5	H4	106.971	H3	C5	C14	112.973
H4	C5	C14	110.246	C5	C2	C8	102.101
C5	C2	C18	114.797	C5	C14	C11	105.664
C5	C14	H12	111.872	C5	C14	H13	110.332
H6	C8	H7	106.953	H6	C8	C11	112.967
H7	C8	C11	110.237	C8	C2	C18	114.781
C8	C11	H9	110.398	C8	C11	H10	111.809
C8	C11	C14	105.684	H9	C11	H10	106.509
H9	C11	C14	110.240	H10	C11	C14	112.261
C11	C14	H12	112.298	C11	C14	H13	110.213
H12	C14	H13	106.519	H15	C18	H16	107.585
H15	C18	H17	107.649	H16	C18	H17	107.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.082
2	C	-0.057
3	H	0.087
4	H	0.089
5	C	-0.176
6	H	0.087
7	H	0.089
8	C	-0.176
9	H	0.096
10	H	0.092
11	C	-0.191
12	H	0.092
13	H	0.096
14	C	-0.191
15	H	0.098
16	H	0.098
17	H	0.097
18	C	-0.312

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

	x	y	z	Total
	-0.015	0.000	-0.065	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.344	-0.000	-0.165
y	-0.000	-39.986	-0.000
z	-0.165	-0.000	-39.094

Traceless
	x	y	z
x	-0.805	-0.000	-0.165
y	-0.000	-0.267	-0.000
z	-0.165	-0.000	1.071

Polar
3z²-r²	2.142
x²-y²	-0.359
xy	-0.000
xz	-0.165
yz	-0.000

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

	x	y	z
x	10.029	-0.000	-0.014
y	-0.000	9.127	-0.000
z	-0.014	-0.000	8.342

<r²> (average value of r²) Å²

<r²>	179.947
(<r²>)^1/2	13.414

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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