CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-235.895260
Energy at 298.15K	-235.908919
Nuclear repulsion energy	251.947571

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	2992	109.49
2	A	3095	2984	38.17
3	A	3090	2979	36.73
4	A	3084	2974	14.24
5	A	3079	2969	6.16
6	A	3072	2962	54.00
7	A	3056	2947	56.20
8	A	3043	2934	21.35
9	A	3028	2919	91.75
10	A	3021	2913	12.73
11	A	3018	2910	27.41
12	A	2992	2885	14.19
13	A	1525	1470	1.46
14	A	1506	1452	11.68
15	A	1500	1446	3.50
16	A	1500	1446	2.71
17	A	1499	1445	1.70
18	A	1489	1436	0.00
19	A	1416	1366	3.71
20	A	1390	1340	1.29
21	A	1350	1302	1.39
22	A	1336	1288	0.07
23	A	1329	1281	0.06
24	A	1319	1272	1.66
25	A	1300	1253	0.00
26	A	1262	1217	0.33
27	A	1246	1202	0.60
28	A	1215	1171	0.32
29	A	1203	1160	0.43
30	A	1156	1115	0.99
31	A	1100	1061	0.08
32	A	1045	1008	0.33
33	A	1018	981	0.76
34	A	994	958	2.45
35	A	981	946	0.38
36	A	930	897	0.00
37	A	914	881	0.52
38	A	887	855	1.20
39	A	849	819	0.83
40	A	816	787	0.15
41	A	757	730	0.56
42	A	628	605	0.25
43	A	529	510	0.43
44	A	428	412	0.10
45	A	303	292	0.02
46	A	232	223	0.00
47	A	176	170	0.01
48	A	26	25	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36916.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 35594.5 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/6-31+G**

A	B	C
0.20705	0.09688	0.07301

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.707	-0.002	-1.462
C2	0.762	-0.001	-0.362
H3	0.191	-2.137	-0.352
H4	0.167	-1.344	1.225
C5	-0.055	-1.199	0.158
H6	0.189	2.135	-0.361
H7	0.172	1.350	1.220
C8	-0.055	1.199	0.155
H9	-1.926	1.163	-0.974
H10	-2.171	1.192	0.764
C11	-1.534	0.781	-0.025
H12	-2.176	-1.198	0.752
H13	-1.917	-1.158	-0.984
C14	-1.533	-0.781	-0.029
H15	2.757	0.884	-0.331
H16	2.757	-0.885	-0.328
H17	2.331	0.002	1.145
C18	2.234	-0.000	0.052

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1017	2.4612	3.0514	2.1537	2.4601	3.0512	2.1541	2.9205	3.8300	2.7749	3.8273	2.9066	2.7708	2.5042	2.5040	3.0718	2.1504
C2	1.1017		2.2116	2.1623	1.5408	2.2115	2.1622	1.5410	2.9923	3.3607	2.4483	3.3629	2.9836	2.4467	2.1830	2.1830	2.1756	1.5291
H3	2.4612	2.2116		1.7651	1.0960	4.2724	3.8249	3.3835	3.9695	4.2312	3.4047	2.7755	2.4080	2.2164	3.9646	2.8560	3.3758	2.9843
H4	3.0514	2.1623	1.7651		1.0993	3.8232	2.6936	2.7678	3.9370	3.4796	2.9946	2.3953	3.0425	2.1864	3.7536	3.0543	2.5490	2.7299
C5	2.1537	1.5408	1.0960	1.0993		3.3828	2.7702	2.3979	3.2183	3.2491	2.4771	2.2026	2.1841	1.5467	3.5340	2.8717	2.8478	2.5865
H6	2.4601	2.2115	4.2724	3.8232	3.3828		1.7648	1.0959	2.4069	2.7795	2.2168	4.2356	3.9582	3.4027	2.8573	3.9653	3.3779	2.9855
H7	3.0512	2.1622	3.8249	2.6936	2.7702	1.7648		1.0993	3.0410	2.3919	2.1867	3.4960	3.9381	3.0012	3.0506	3.7521	2.5471	2.7278
C8	2.1541	1.5410	3.3835	2.7678	2.3979	1.0959	1.0993		2.1853	2.2022	1.5472	3.2561	3.2124	2.4778	2.8714	3.5339	2.8477	2.5864
H9	2.9205	2.9923	3.9695	3.9370	3.2183	2.4069	3.0410	2.1853		1.7561	1.0958	2.9353	2.3210	2.1968	4.7356	5.1523	4.8951	4.4397
H10	3.8300	3.3607	4.2312	3.4796	3.2491	2.7795	2.3919	2.2022	1.7561		1.0949	2.3892	2.9399	2.2201	5.0581	5.4587	4.6725	4.6189
C11	2.7749	2.4483	3.4047	2.9946	2.4771	2.2168	2.1867	1.5472	1.0958	1.0949		2.2206	2.1966	1.5617	4.3031	4.6130	4.1125	3.8485
H12	3.8273	3.3629	2.7755	2.3953	2.2026	4.2356	3.4960	3.2561	2.9353	2.3892	2.2206		1.7563	1.0949	5.4634	5.0603	4.6808	4.6235
H13	2.9066	2.9836	2.4080	3.0425	2.1841	3.9582	3.9381	3.2124	2.3210	2.9399	2.1966	1.7563		1.0959	5.1424	4.7277	4.8910	4.4320
C14	2.7708	2.4467	2.2164	2.1864	1.5467	3.4027	3.0012	2.4778	2.1968	2.2201	1.5617	1.0949	1.0959		4.6119	4.3019	4.1137	3.8479
H15	2.5042	2.1830	3.9646	3.7536	3.5340	2.8573	3.0506	2.8714	4.7356	5.0581	4.3031	5.4634	5.1424	4.6119		1.7695	1.7713	1.0963
H16	2.5040	2.1830	2.8560	3.0543	2.8717	3.9653	3.7521	3.5339	5.1523	5.4587	4.6130	5.0603	4.7277	4.3019	1.7695		1.7713	1.0963
H17	3.0718	2.1756	3.3758	2.5490	2.8478	3.3779	2.5471	2.8477	4.8951	4.6725	4.1125	4.6808	4.8910	4.1137	1.7713	1.7713		1.0975
C18	2.1504	1.5291	2.9843	2.7299	2.5865	2.9855	2.7278	2.5864	4.4397	4.6189	3.8485	4.6235	4.4320	3.8479	1.0963	1.0963	1.0975

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	108.028	H1	C2	C8	108.046
H1	C2	C18	108.562	C2	C5	H3	112.935
C2	C5	H4	108.818	C2	C5	C14	104.830
C2	C8	H6	112.915	C2	C8	H7	108.805
C2	C8	C11	104.895	C2	C18	H15	111.437
C2	C18	H16	111.437	C2	C18	H17	110.778
H3	C5	H4	107.034	H3	C5	C14	112.901
H4	C5	C14	110.296	C5	C2	C8	102.173
C5	C2	C18	114.814	C5	C14	C11	105.671
C5	C14	H12	111.845	C5	C14	H13	110.321
H6	C8	H7	107.017	H6	C8	C11	112.894
H7	C8	C11	110.289	C8	C2	C18	114.797
C8	C11	H9	110.387	C8	C11	H10	111.782
C8	C11	C14	105.692	H9	C11	H10	106.569
H9	C11	C14	110.284	H10	C11	C14	112.186
C11	C14	H12	112.223	C11	C14	H13	110.259
H12	C14	H13	106.579	H15	C18	H16	107.622
H15	C18	H17	107.692	H16	C18	H17	107.695

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	H	0.129	-0.034
2	C	0.225	0.335
3	H	0.135	0.004
4	H	0.138	0.024
5	C	-0.363	-0.079
6	H	0.135	0.004
7	H	0.138	0.024
8	C	-0.364	-0.079
9	H	0.141	0.016
10	H	0.137	0.021
11	C	-0.282	-0.051
12	H	0.137	0.020
13	H	0.141	0.015
14	C	-0.282	-0.048
15	H	0.141	0.110
16	H	0.141	0.110
17	H	0.141	0.108
18	C	-0.587	-0.500

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

	x	y	z	Total
	-0.016	-0.001	-0.097	0.098
CHELPG
AIM
ESP	-0.022	0.000	-0.067	0.071

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.532	-0.000	-0.274
y	-0.000	-41.048	-0.001
z	-0.274	-0.001	-39.887

Traceless
	x	y	z
x	-1.064	-0.000	-0.274
y	-0.000	-0.339	-0.001
z	-0.274	-0.001	1.403

Polar
3z²-r²	2.806
x²-y²	-0.483
xy	-0.000
xz	-0.274
yz	-0.001

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

	x	y	z
x	11.293	-0.002	0.079
y	-0.002	10.241	0.010
z	0.079	0.010	9.098

<r²> (average value of r²) Å²

<r²>	180.793
(<r²>)^1/2	13.446

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

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

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/6-31+G**

States and conformations

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