CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-233.456265
Energy at 298.15K	-233.470132
HF Energy	-232.907989
Nuclear repulsion energy	250.629824

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3025	64.01
2	A	3149	3006	7.84
3	A	3146	3003	28.41
4	A	3144	3001	23.97
5	A	3139	2996	6.54
6	A	3133	2990	21.85
7	A	3111	2970	30.82
8	A	3099	2958	18.92
9	A	3086	2945	39.65
10	A	3078	2938	17.13
11	A	3070	2930	6.59
12	A	3069	2930	13.75
13	A	1606	1532	3.35
14	A	1603	1530	6.26
15	A	1598	1525	2.92
16	A	1586	1514	4.49
17	A	1585	1513	1.71
18	A	1575	1503	0.32
19	A	1489	1421	3.90
20	A	1429	1364	1.67
21	A	1410	1346	0.56
22	A	1387	1324	0.88
23	A	1386	1323	0.51
24	A	1372	1310	0.77
25	A	1360	1298	0.01
26	A	1318	1258	0.67
27	A	1300	1240	0.31
28	A	1253	1196	0.63
29	A	1246	1189	0.59
30	A	1184	1131	2.81
31	A	1118	1067	0.43
32	A	1085	1035	1.57
33	A	1021	974	2.79
34	A	1019	973	0.22
35	A	1009	963	0.39
36	A	959	915	0.21
37	A	918	876	0.63
38	A	880	840	2.19
39	A	854	815	0.60
40	A	837	799	0.29
41	A	777	742	0.90
42	A	645	616	0.48
43	A	540	515	0.56
44	A	434	414	0.22
45	A	312	298	0.11
46	A	253	241	0.00
47	A	180	172	0.02
48	A	46	44	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37981.9 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 36253.7 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 MP2/3-21G

A	B	C
0.20411	0.09598	0.07234

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.697	-0.002	-1.476
C2	0.764	-0.001	-0.379
H3	0.196	-2.147	-0.342
H4	0.173	-1.317	1.235
C5	-0.049	-1.207	0.165
H6	0.194	2.146	-0.350
H7	0.177	1.323	1.230
C8	-0.049	1.208	0.161
H9	-1.920	1.166	-0.984
H10	-2.179	1.192	0.770
C11	-1.545	0.790	-0.027
H12	-2.184	-1.198	0.758
H13	-1.911	-1.162	-0.994
C14	-1.544	-0.791	-0.031
H15	2.761	0.889	-0.326
H16	2.761	-0.890	-0.324
H17	2.306	0.001	1.149
C18	2.243	-0.000	0.053

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0995	2.4780	3.0582	2.1685	2.4771	3.0580	2.1689	2.9084	3.8397	2.7850	3.8371	2.8953	2.7811	2.5254	2.5252	3.0790	2.1750
C2	1.0995		2.2210	2.1645	1.5535	2.2210	2.1644	1.5536	2.9889	3.3767	2.4659	3.3788	2.9806	2.4644	2.1868	2.1868	2.1707	1.5410
H3	2.4780	2.2210		1.7819	1.0954	4.2930	3.8093	3.4015	3.9837	4.2453	3.4288	2.7880	2.4156	2.2279	3.9750	2.8574	3.3605	2.9933
H4	3.0582	2.1645	1.7819		1.0983	3.8078	2.6392	2.7522	3.9331	3.4698	2.9967	2.4073	3.0549	2.1969	3.7414	3.0512	2.5092	2.7231
C5	2.1685	1.5535	1.0954	1.0983		3.4009	2.7544	2.4152	3.2332	3.2644	2.5025	2.2154	2.1932	1.5640	3.5402	2.8704	2.8246	2.5934
H6	2.4771	2.2210	4.2930	3.8078	3.4009		1.7817	1.0954	2.4146	2.7916	2.2282	4.2496	3.9731	3.4270	2.8587	3.9757	3.3625	2.9945
H7	3.0580	2.1644	3.8093	2.6392	2.7544	1.7817		1.0983	3.0537	2.4038	2.1972	3.4852	3.9341	3.0029	3.0477	3.7400	2.5074	2.7210
C8	2.1689	1.5536	3.4015	2.7522	2.4152	1.0954	1.0983		2.1944	2.2151	1.5644	3.2711	3.2276	2.5033	2.8700	3.5402	2.8245	2.5933
H9	2.9084	2.9889	3.9837	3.9331	3.2332	2.4146	3.0537	2.1944		1.7731	1.0951	2.9487	2.3282	2.2091	4.7356	5.1555	4.8754	4.4465
H10	3.8397	3.3767	4.2453	3.4698	3.2644	2.7916	2.4038	2.2151	1.7731		1.0944	2.3895	2.9529	2.2302	5.0692	5.4711	4.6559	4.6356
C11	2.7850	2.4659	3.4288	2.9967	2.5025	2.2282	2.1972	1.5644	1.0951	1.0944		2.2307	2.2088	1.5807	4.3176	4.6317	4.1030	3.8705
H12	3.8371	3.3788	2.7880	2.4073	2.2154	4.2496	3.4852	3.2711	2.9487	2.3895	2.2307		1.7732	1.0944	5.4755	5.0714	4.6638	4.6400
H13	2.8953	2.9806	2.4156	3.0549	2.1932	3.9731	3.9341	3.2276	2.3282	2.9529	2.2088	1.7732		1.0951	5.1462	4.7282	4.8714	4.4392
C14	2.7811	2.4644	2.2279	2.1969	1.5640	3.4270	3.0029	2.5033	2.2091	2.2302	1.5807	1.0944	1.0951		4.6307	4.3164	4.1041	3.8699
H15	2.5254	2.1868	3.9750	3.7414	3.5402	2.8587	3.0477	2.8700	4.7356	5.0692	4.3176	5.4755	5.1462	4.6307		1.7784	1.7800	1.0964
H16	2.5252	2.1868	2.8574	3.0512	2.8704	3.9757	3.7400	3.5402	5.1555	5.4711	4.6317	5.0714	4.7282	4.3164	1.7784		1.7801	1.0964
H17	3.0790	2.1707	3.3605	2.5092	2.8246	3.3625	2.5074	2.8245	4.8754	4.6559	4.1030	4.6638	4.8714	4.1041	1.7800	1.7801		1.0970
C18	2.1750	1.5410	2.9933	2.7231	2.5934	2.9945	2.7210	2.5933	4.4465	4.6356	3.8705	4.6400	4.4392	3.8699	1.0964	1.0964	1.0970

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	108.435	H1	C2	C8	108.453
H1	C2	C18	109.780	C2	C5	H3	112.817
C2	C5	H4	108.194	C2	C5	C14	104.466
C2	C8	H6	112.803	C2	C8	H7	108.182
C2	C8	C11	104.527	C2	C18	H15	110.898
C2	C18	H16	110.898	C2	C18	H17	109.589
H3	C5	H4	108.634	H3	C5	C14	112.617
H4	C5	C14	109.981	C5	C2	C8	102.032
C5	C2	C18	113.875	C5	C14	C11	105.458
C5	C14	H12	111.678	C5	C14	H13	109.881
H6	C8	H7	108.619	H6	C8	C11	112.609
H7	C8	C11	109.971	C8	C2	C18	113.859
C8	C11	H9	109.944	C8	C11	H10	111.613
C8	C11	C14	105.482	H9	C11	H10	108.157
H9	C11	C14	109.969	H10	C11	C14	111.669
C11	C14	H12	111.705	C11	C14	H13	109.942
H12	C14	H13	108.166	H15	C18	H16	108.397
H15	C18	H17	108.494	H16	C18	H17	108.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	H	0.184	0.006
2	C	-0.235	0.267
3	H	0.182	0.037
4	H	0.180	0.058
5	C	-0.348	-0.138
6	H	0.182	0.037
7	H	0.180	0.058
8	C	-0.348	-0.139
9	H	0.187	0.047
10	H	0.186	0.051
11	C	-0.372	-0.113
12	H	0.186	0.051
13	H	0.187	0.047
14	C	-0.372	-0.112
15	H	0.179	0.142
16	H	0.179	0.142
17	H	0.175	0.143
18	C	-0.513	-0.586

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

	x	y	z	Total
	0.014	-0.000	-0.052	0.054
CHELPG
AIM
ESP	0.003	0.001	-0.028	0.029

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.604	0.000	-0.164
y	0.000	-41.262	-0.001
z	-0.164	-0.001	-40.421

Traceless
	x	y	z
x	-0.763	0.000	-0.164
y	0.000	-0.250	-0.001
z	-0.164	-0.001	1.012

Polar
3z²-r²	2.024
x²-y²	-0.342
xy	0.000
xz	-0.164
yz	-0.001

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

	x	y	z
x	9.122	0.000	-0.036
y	0.000	8.385	0.000
z	-0.036	0.000	7.770

<r²> (average value of r²) Å²

<r²>	182.051
(<r²>)^1/2	13.493

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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