CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-235.792296
Energy at 298.15K	-235.805984
Nuclear repulsion energy	252.749124

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2992	99.63
2	A	3123	2988	32.75
3	A	3118	2983	26.85
4	A	3109	2975	12.78
5	A	3105	2970	5.80
6	A	3098	2963	44.67
7	A	3077	2943	49.54
8	A	3064	2932	20.18
9	A	3049	2917	78.04
10	A	3042	2911	10.47
11	A	3040	2908	22.84
12	A	3016	2885	9.93
13	A	1545	1478	1.10
14	A	1526	1460	10.51
15	A	1521	1455	2.49
16	A	1519	1453	1.52
17	A	1518	1453	1.86
18	A	1507	1442	0.04
19	A	1434	1372	3.34
20	A	1407	1346	0.78
21	A	1366	1307	1.78
22	A	1352	1293	0.00
23	A	1344	1286	0.03
24	A	1333	1275	1.48
25	A	1309	1252	0.07
26	A	1275	1220	0.20
27	A	1261	1206	0.67
28	A	1229	1176	0.30
29	A	1214	1162	0.39
30	A	1175	1124	1.03
31	A	1119	1070	0.02
32	A	1066	1019	0.27
33	A	1033	988	1.03
34	A	1008	965	2.75
35	A	986	943	0.93
36	A	939	898	0.02
37	A	929	889	0.11
38	A	906	867	1.11
39	A	863	826	1.27
40	A	824	788	0.33
41	A	763	730	0.99
42	A	628	600	0.47
43	A	531	508	0.64
44	A	426	408	0.21
45	A	301	288	0.06
46	A	234	224	0.00
47	A	179	171	0.01
48	A	33	31	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37283.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35669.0 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 B3PW91/6-31G*

A	B	C
0.20855	0.09758	0.07361

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.696	-0.002	-1.462
C2	0.758	-0.000	-0.361
H3	0.194	-2.135	-0.338
H4	0.164	-1.328	1.232
C5	-0.055	-1.192	0.163
H6	0.192	2.134	-0.345
H7	0.167	1.333	1.228
C8	-0.055	1.193	0.160
H9	-1.912	1.159	-0.981
H10	-2.170	1.191	0.755
C11	-1.527	0.777	-0.029
H12	-2.174	-1.196	0.746
H13	-1.905	-1.155	-0.989
C14	-1.526	-0.777	-0.032
H15	2.749	0.885	-0.336
H16	2.749	-0.885	-0.334
H17	2.326	0.001	1.140
C18	2.226	-0.000	0.047

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1019	2.4631	3.0487	2.1492	2.4622	3.0485	2.1495	2.8952	3.8148	2.7570	3.8125	2.8838	2.7536	2.5034	2.5032	3.0700	2.1484
C2	1.1019		2.2084	2.1570	1.5350	2.2083	2.1569	1.5351	2.9763	3.3526	2.4361	3.3543	2.9692	2.4349	2.1789	2.1789	2.1708	1.5235
H3	2.4631	2.2084		1.7652	1.0963	4.2695	3.8056	3.3744	3.9627	4.2245	3.3968	2.7684	2.4056	2.2124	3.9559	2.8446	3.3609	2.9728
H4	3.0487	2.1570	1.7652		1.0998	3.8043	2.6612	2.7480	3.9233	3.4669	2.9796	2.3919	3.0397	2.1808	3.7462	3.0542	2.5392	2.7236
C5	2.1492	1.5350	1.0963	1.0998		3.3739	2.7499	2.3851	3.2070	3.2408	2.4657	2.1977	2.1787	1.5404	3.5249	2.8643	2.8371	2.5765
H6	2.4622	2.2083	4.2695	3.8043	3.3739		1.7650	1.0963	2.4048	2.7716	2.2127	4.2281	3.9536	3.3952	2.8455	3.9564	3.3624	2.9737
H7	3.0485	2.1569	3.8056	2.6612	2.7499	1.7650		1.0998	3.0385	2.3890	2.1810	3.4801	3.9241	2.9848	3.0511	3.7449	2.5376	2.7218
C8	2.1495	1.5351	3.3744	2.7480	2.3851	1.0963	1.0998		2.1797	2.1973	1.5407	3.2464	3.2022	2.4663	2.8640	3.5248	2.8370	2.5764
H9	2.8952	2.9763	3.9627	3.9233	3.2070	2.4048	3.0385	2.1797		1.7558	1.0963	2.9318	2.3146	2.1910	4.7134	5.1307	4.8784	4.4184
H10	3.8148	3.3526	4.2245	3.4669	3.2408	2.7716	2.3890	2.1973	1.7558		1.0953	2.3865	2.9356	2.2156	5.0478	5.4492	4.6663	4.6091
C11	2.7570	2.4361	3.3968	2.9796	2.4657	2.2127	2.1810	1.5407	1.0963	1.0953		2.2160	2.1908	1.5546	4.2878	4.5975	4.0997	3.8328
H12	3.8125	3.3543	2.7684	2.3919	2.1977	4.2281	3.4801	3.2464	2.9318	2.3865	2.2160		1.7559	1.0953	5.4528	5.0496	4.6730	4.6128
H13	2.8838	2.9692	2.4056	3.0397	2.1787	3.9536	3.9241	3.2022	2.3146	2.9356	2.1908	1.7559		1.0963	5.1226	4.7070	4.8750	4.4122
C14	2.7536	2.4349	2.2124	2.1808	1.5404	3.3952	2.9848	2.4663	2.1910	2.2156	1.5546	1.0953	1.0963		4.5966	4.2869	4.1006	3.8323
H15	2.5034	2.1789	3.9559	3.7462	3.5249	2.8455	3.0511	2.8640	4.7134	5.0478	4.2878	5.4528	5.1226	4.5966		1.7700	1.7715	1.0966
H16	2.5032	2.1789	2.8446	3.0542	2.8643	3.9564	3.7449	3.5248	5.1307	5.4492	4.5975	5.0496	4.7070	4.2869	1.7700		1.7716	1.0966
H17	3.0700	2.1708	3.3609	2.5392	2.8371	3.3624	2.5376	2.8370	4.8784	4.6663	4.0997	4.6730	4.8750	4.1006	1.7715	1.7716		1.0979
C18	2.1484	1.5235	2.9728	2.7236	2.5765	2.9737	2.7218	2.5764	4.4184	4.6091	3.8328	4.6128	4.4122	3.8323	1.0966	1.0966	1.0979

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	108.056	H1	C2	C8	108.072
H1	C2	C18	108.762	C2	C5	H3	113.070
C2	C5	H4	108.778	C2	C5	C14	104.696
C2	C8	H6	113.053	C2	C8	H7	108.767
C2	C8	C11	104.752	C2	C18	H15	111.483
C2	C18	H16	111.484	C2	C18	H17	110.760
H3	C5	H4	106.988	H3	C5	C14	113.008
H4	C5	C14	110.269	C5	C2	C8	101.952
C5	C2	C18	114.788	C5	C14	C11	105.629
C5	C14	H12	111.874	C5	C14	H13	110.308
H6	C8	H7	106.972	H6	C8	C11	113.005
H7	C8	C11	110.262	C8	C2	C18	114.773
C8	C11	H9	110.364	C8	C11	H10	111.822
C8	C11	C14	105.644	H9	C11	H10	106.478
H9	C11	C14	110.292	H10	C11	C14	112.302
C11	C14	H12	112.334	C11	C14	H13	110.270
H12	C14	H13	106.486	H15	C18	H16	107.612
H15	C18	H17	107.658	H16	C18	H17	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	H	0.150	-0.002
2	C	-0.124	0.313
3	H	0.158	0.029
4	H	0.154	0.054
5	C	-0.314	-0.132
6	H	0.158	0.029
7	H	0.154	0.054
8	C	-0.314	-0.132
9	H	0.162	0.041
10	H	0.162	0.045
11	C	-0.325	-0.101
12	H	0.161	0.045
13	H	0.162	0.041
14	C	-0.325	-0.100
15	H	0.164	0.147
16	H	0.164	0.147
17	H	0.160	0.145
18	C	-0.507	-0.622

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

	x	y	z	Total
	-0.020	0.000	-0.072	0.075
CHELPG
AIM
ESP	-0.026	-0.001	-0.047	0.054

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.069	-0.000	-0.187
y	-0.000	-39.636	-0.000
z	-0.187	-0.000	-38.664

Traceless
	x	y	z
x	-0.919	-0.000	-0.187
y	-0.000	-0.269	-0.000
z	-0.187	-0.000	1.188

Polar
3z²-r²	2.376
x²-y²	-0.433
xy	-0.000
xz	-0.187
yz	-0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	178.829
(<r²>)^1/2	13.373

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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