CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-235.526865
Energy at 298.15K	-235.540373
Nuclear repulsion energy	251.451069

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3001	91.88
2	A	3049	2999	29.70
3	A	3043	2992	25.43
4	A	3033	2983	11.03
5	A	3029	2979	6.12
6	A	3022	2972	45.58
7	A	3001	2951	47.43
8	A	2989	2940	17.41
9	A	2973	2924	71.04
10	A	2968	2919	15.08
11	A	2962	2913	22.18
12	A	2936	2887	10.16
13	A	1499	1474	0.99
14	A	1483	1458	9.63
15	A	1479	1454	2.51
16	A	1473	1449	1.80
17	A	1473	1448	1.33
18	A	1462	1438	0.06
19	A	1387	1364	2.61
20	A	1359	1336	0.81
21	A	1320	1298	2.16
22	A	1306	1284	0.02
23	A	1299	1277	0.01
24	A	1291	1270	1.93
25	A	1265	1244	0.08
26	A	1234	1213	0.14
27	A	1221	1201	0.68
28	A	1188	1168	0.31
29	A	1175	1155	0.29
30	A	1137	1118	1.08
31	A	1088	1070	0.03
32	A	1036	1019	0.26
33	A	1003	986	1.06
34	A	981	965	2.75
35	A	957	941	0.85
36	A	912	897	0.02
37	A	902	888	0.06
38	A	882	867	1.03
39	A	841	827	1.35
40	A	800	787	0.33
41	A	744	732	1.00
42	A	611	600	0.52
43	A	517	509	0.68
44	A	416	409	0.27
45	A	293	288	0.06
46	A	234	230	0.00
47	A	174	171	0.02
48	A	22	21	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36257.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 35659.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.20645	0.09665	0.07294

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.698	-0.002	-1.472
C2	0.762	-0.001	-0.363
H3	0.197	-2.148	-0.337
H4	0.166	-1.330	1.241
C5	-0.056	-1.197	0.164
H6	0.196	2.147	-0.345
H7	0.170	1.335	1.237
C8	-0.055	1.198	0.161
H9	-1.921	1.166	-0.989
H10	-2.182	1.199	0.760
C11	-1.534	0.781	-0.029
H12	-2.187	-1.204	0.750
H13	-1.913	-1.162	-0.997
C14	-1.533	-0.781	-0.032
H15	2.763	0.891	-0.338
H16	2.763	-0.892	-0.336
H17	2.334	0.001	1.148
C18	2.235	-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		1.1103	2.4791	3.0672	2.1615	2.4782	3.0671	2.1619	2.9084	3.8366	2.7708	3.8342	2.8965	2.7673	2.5192	2.5190	3.0887	2.1606
C2	1.1103		2.2210	2.1673	1.5421	2.2209	2.1672	1.5422	2.9916	3.3715	2.4479	3.3733	2.9842	2.4465	2.1908	2.1908	2.1810	1.5295
H3	2.4791	2.2210		1.7781	1.1043	4.2954	3.8231	3.3925	3.9870	4.2505	3.4166	2.7849	2.4213	2.2259	3.9775	2.8571	3.3754	2.9861
H4	3.0672	2.1673	1.7781		1.1080	3.8217	2.6655	2.7579	3.9445	3.4843	2.9933	2.4069	3.0597	2.1933	3.7642	3.0696	2.5459	2.7346
C5	2.1615	1.5421	1.1043	1.1080		3.3920	2.7599	2.3951	3.2238	3.2585	2.4771	2.2101	2.1908	1.5474	3.5434	2.8787	2.8488	2.5875
H6	2.4782	2.2209	4.2954	3.8217	3.3920		1.7779	1.1042	2.4205	2.7883	2.2262	4.2543	3.9775	3.4149	2.8580	3.9780	3.3771	2.9870
H7	3.0671	2.1672	3.8231	2.6655	2.7599	1.7779		1.1080	3.0585	2.4038	2.1935	3.4981	3.9453	2.9988	3.0664	3.7629	2.5442	2.7327
C8	2.1619	1.5422	3.3925	2.7579	2.3951	1.1042	1.1080		2.1919	2.2098	1.5478	3.2644	3.2187	2.4777	2.8783	3.5433	2.8487	2.5873
H9	2.9084	2.9916	3.9870	3.9445	3.2238	2.4205	3.0585	2.1919		1.7683	1.1042	2.9506	2.3275	2.2039	4.7371	5.1576	4.9020	4.4393
H10	3.8366	3.3715	4.2505	3.4843	3.2585	2.7883	2.4038	2.2098	1.7683		1.1032	2.4021	2.9546	2.2293	5.0749	5.4795	4.6886	4.6325
C11	2.7708	2.4479	3.4166	2.9933	2.4771	2.2262	2.1935	1.5478	1.1042	1.1032		2.2297	2.2036	1.5626	4.3091	4.6210	4.1175	3.8498
H12	3.8342	3.3733	2.7849	2.4069	2.2101	4.2543	3.4981	3.2644	2.9506	2.4021	2.2297		1.7684	1.1032	5.4834	5.0768	4.6956	4.6364
H13	2.8965	2.9842	2.4213	3.0597	2.1908	3.9775	3.9453	3.2187	2.3275	2.9546	2.2036	1.7684		1.1043	5.1491	4.7304	4.8983	4.4326
C14	2.7673	2.4465	2.2259	2.1933	1.5474	3.4149	2.9988	2.4777	2.2039	2.2293	1.5626	1.1032	1.1043		4.6201	4.3081	4.1185	3.8493
H15	2.5192	2.1908	3.9775	3.7642	3.5434	2.8580	3.0664	2.8783	4.7371	5.0749	4.3091	5.4834	5.1491	4.6201		1.7826	1.7840	1.1044
H16	2.5190	2.1908	2.8571	3.0696	2.8787	3.9780	3.7629	3.5433	5.1576	5.4795	4.6210	5.0768	4.7304	4.3081	1.7826		1.7841	1.1044
H17	3.0887	2.1810	3.3754	2.5459	2.8488	3.3771	2.5442	2.8487	4.9020	4.6886	4.1175	4.6956	4.8983	4.1185	1.7840	1.7841		1.1059
C18	2.1606	1.5295	2.9861	2.7346	2.5875	2.9870	2.7327	2.5873	4.4393	4.6325	3.8498	4.6364	4.4326	3.8493	1.1044	1.1044	1.1059

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	108.053	H1	C2	C8	108.069
H1	C2	C18	108.828	C2	C5	H3	113.087
C2	C5	H4	108.627	C2	C5	C14	104.724
C2	C8	H6	113.070	C2	C8	H7	108.614
C2	C8	C11	104.781	C2	C18	H15	111.546
C2	C18	H16	111.547	C2	C18	H17	110.677
H3	C5	H4	106.979	H3	C5	C14	113.103
H4	C5	C14	110.281	C5	C2	C8	101.889
C5	C2	C18	114.787	C5	C14	C11	105.594
C5	C14	H12	111.896	C5	C14	H13	110.305
H6	C8	H7	106.964	H6	C8	C11	113.099
H7	C8	C11	110.272	C8	C2	C18	114.770
C8	C11	H9	110.366	C8	C11	H10	111.842
C8	C11	C14	105.611	H9	C11	H10	106.463
H9	C11	C14	110.275	H10	C11	C14	112.346
C11	C14	H12	112.379	C11	C14	H13	110.252
H12	C14	H13	106.472	H15	C18	H16	107.613
H15	C18	H17	107.634	H16	C18	H17	107.636

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.136
2	C	-0.098
3	H	0.144
4	H	0.142
5	C	-0.290
6	H	0.144
7	H	0.142
8	C	-0.290
9	H	0.149
10	H	0.148
11	C	-0.300
12	H	0.148
13	H	0.149
14	C	-0.300
15	H	0.154
16	H	0.154
17	H	0.150
18	C	-0.484

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

	x	y	z	Total
	-0.017	0.000	-0.074	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.246	-0.000	-0.182
y	-0.000	-39.860	-0.000
z	-0.182	-0.000	-38.918

Traceless
	x	y	z
x	-0.857	-0.000	-0.182
y	-0.000	-0.278	-0.000
z	-0.182	-0.000	1.134

Polar
3z²-r²	2.269
x²-y²	-0.386
xy	-0.000
xz	-0.182
yz	-0.000

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

	x	y	z
x	10.221	0.000	-0.011
y	0.000	9.254	0.000
z	-0.011	0.000	8.431

<r²> (average value of r²) Å²

<r²>	180.478
(<r²>)^1/2	13.434

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

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

States and conformations

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