CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-235.877713
Energy at 298.15K	-235.891385
Nuclear repulsion energy	251.837379

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3004	101.65
2	A	3092	2999	32.38
3	A	3086	2994	26.41
4	A	3078	2986	13.99
5	A	3075	2983	6.55
6	A	3067	2975	48.31
7	A	3050	2958	47.54
8	A	3036	2945	19.28
9	A	3020	2930	79.80
10	A	3014	2924	11.93
11	A	3011	2921	20.39
12	A	2985	2895	12.64
13	A	1492	1447	1.21
14	A	1472	1427	8.74
15	A	1467	1423	1.17
16	A	1466	1422	2.64
17	A	1466	1422	0.85
18	A	1455	1411	0.00
19	A	1399	1357	1.89
20	A	1381	1339	0.64
21	A	1341	1301	2.73
22	A	1328	1288	0.17
23	A	1319	1279	1.22
24	A	1309	1270	1.50
25	A	1289	1250	0.01
26	A	1252	1214	0.11
27	A	1238	1201	0.75
28	A	1206	1170	0.21
29	A	1195	1159	0.20
30	A	1155	1121	0.78
31	A	1104	1071	0.14
32	A	1048	1017	0.06
33	A	1016	986	0.75
34	A	995	965	1.98
35	A	976	947	0.27
36	A	927	899	0.01
37	A	916	888	0.12
38	A	892	866	0.75
39	A	854	828	0.84
40	A	813	789	0.14
41	A	750	728	0.72
42	A	629	610	0.28
43	A	530	514	0.67
44	A	430	417	0.25
45	A	303	294	0.04
46	A	235	228	0.00
47	A	181	175	0.02
48	A	21	20	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36728.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 35626.6 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/cc-pVDZ

A	B	C
0.20708	0.09693	0.07312

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.700	-0.002	-1.467
C2	0.761	-0.001	-0.361
H3	0.194	-2.143	-0.342
H4	0.166	-1.335	1.237
C5	-0.056	-1.196	0.162
H6	0.193	2.141	-0.351
H7	0.170	1.341	1.232
C8	-0.055	1.197	0.159
H9	-1.921	1.163	-0.985
H10	-2.178	1.196	0.761
C11	-1.532	0.780	-0.028
H12	-2.182	-1.202	0.749
H13	-1.912	-1.159	-0.994
C14	-1.531	-0.780	-0.032
H15	2.758	0.889	-0.338
H16	2.758	-0.890	-0.336
H17	2.336	0.001	1.147
C18	2.232	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		1.1081	2.4707	3.0614	2.1569	2.4696	3.0612	2.1572	2.9086	3.8317	2.7685	3.8289	2.8952	2.7645	2.5111	2.5109	3.0838	2.1544
C2	1.1081		2.2163	2.1647	1.5395	2.2162	2.1646	1.5396	2.9893	3.3653	2.4446	3.3673	2.9810	2.4431	2.1867	2.1866	2.1803	1.5268
H3	2.4707	2.2163		1.7744	1.1020	4.2846	3.8233	3.3866	3.9774	4.2417	3.4090	2.7798	2.4144	2.2205	3.9710	2.8540	3.3771	2.9830
H4	3.0614	2.1647	1.7744		1.1058	3.8217	2.6754	2.7601	3.9409	3.4817	2.9919	2.4022	3.0538	2.1900	3.7610	3.0645	2.5500	2.7321
C5	2.1569	1.5395	1.1020	1.1058		3.3859	2.7624	2.3928	3.2189	3.2529	2.4735	2.2062	2.1872	1.5448	3.5381	2.8743	2.8503	2.5843
H6	2.4696	2.2162	4.2846	3.8217	3.3859		1.7741	1.1020	2.4134	2.7836	2.2208	4.2459	3.9665	3.4071	2.8552	3.9716	3.3791	2.9841
H7	3.0612	2.1646	3.8233	2.6754	2.7624	1.7741		1.1057	3.0524	2.3988	2.1903	3.4973	3.9419	2.9981	3.0609	3.7596	2.5481	2.7301
C8	2.1572	1.5396	3.3866	2.7601	2.3928	1.1020	1.1057		2.1884	2.2058	1.5453	3.2595	3.2132	2.4741	2.8740	3.5380	2.8502	2.5842
H9	2.9086	2.9893	3.9774	3.9409	3.2189	2.4134	3.0524	2.1884		1.7650	1.1022	2.9445	2.3222	2.1995	4.7315	5.1509	4.9005	4.4346
H10	3.8317	3.3653	4.2417	3.4817	3.2529	2.7836	2.3988	2.2058	1.7650		1.1011	2.3975	2.9490	2.2252	5.0662	5.4697	4.6849	4.6244
C11	2.7685	2.4446	3.4090	2.9919	2.4735	2.2208	2.1903	1.5453	1.1022	1.1011		2.2256	2.1992	1.5599	4.3027	4.6139	4.1164	3.8445
H12	3.8289	3.3673	2.7798	2.4022	2.2062	4.2459	3.4973	3.2595	2.9445	2.3975	2.2256		1.7652	1.1011	5.4741	5.0682	4.6928	4.6287
H13	2.8952	2.9810	2.4144	3.0538	2.1872	3.9665	3.9419	3.2132	2.3222	2.9490	2.1992	1.7652		1.1022	5.1414	4.7239	4.8964	4.4271
C14	2.7645	2.4431	2.2205	2.1900	1.5448	3.4071	2.9981	2.4741	2.1995	2.2252	1.5599	1.1011	1.1022		4.6128	4.3015	4.1175	3.8439
H15	2.5111	2.1867	3.9710	3.7610	3.5381	2.8552	3.0609	2.8740	4.7315	5.0662	4.3027	5.4741	5.1414	4.6128		1.7791	1.7808	1.1027
H16	2.5109	2.1866	2.8540	3.0645	2.8743	3.9716	3.7596	3.5380	5.1509	5.4697	4.6139	5.0682	4.7239	4.3015	1.7791		1.7809	1.1027
H17	3.0838	2.1803	3.3771	2.5500	2.8503	3.3791	2.5481	2.8502	4.9005	4.6849	4.1164	4.6928	4.8964	4.1175	1.7808	1.7809		1.1043
C18	2.1544	1.5268	2.9830	2.7321	2.5843	2.9841	2.7301	2.5842	4.4346	4.6244	3.8445	4.6287	4.4271	3.8439	1.1027	1.1027	1.1043

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	107.995	H1	C2	C8	108.013
H1	C2	C18	108.659	C2	C5	H3	113.038
C2	C5	H4	108.725	C2	C5	C14	104.763
C2	C8	H6	113.016	C2	C8	H7	108.712
C2	C8	C11	104.827	C2	C18	H15	111.507
C2	C18	H16	111.507	C2	C18	H17	110.909
H3	C5	H4	106.970	H3	C5	C14	112.984
H4	C5	C14	110.331	C5	C2	C8	101.993
C5	C2	C18	114.877	C5	C14	C11	105.627
C5	C14	H12	111.885	C5	C14	H13	110.315
H6	C8	H7	106.953	H6	C8	C11	112.979
H7	C8	C11	110.324	C8	C2	C18	114.861
C8	C11	H9	110.382	C8	C11	H10	111.825
C8	C11	C14	105.645	H9	C11	H10	106.469
H9	C11	C14	110.244	H10	C11	C14	112.336
C11	C14	H12	112.372	C11	C14	H13	110.219
H12	C14	H13	106.480	H15	C18	H16	107.542
H15	C18	H17	107.588	H16	C18	H17	107.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	-0.017
2	C	-0.129
3	H	-0.006
4	H	-0.001
5	C	0.037
6	H	-0.006
7	H	-0.001
8	C	0.037
9	H	0.005
10	H	-0.000
11	C	0.000
12	H	-0.001
13	H	0.005
14	C	0.001
15	H	0.011
16	H	0.011
17	H	0.011
18	C	0.044

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

	x	y	z	Total
	0.005	-0.000	-0.084	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.989	-0.001	-0.215
y	-0.001	-40.600	-0.001
z	-0.215	-0.001	-39.560

Traceless
	x	y	z
x	-0.909	-0.001	-0.215
y	-0.001	-0.325	-0.001
z	-0.215	-0.001	1.234

Polar
3z²-r²	2.468
x²-y²	-0.389
xy	-0.001
xz	-0.215
yz	-0.001

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

	x	y	z
x	10.681	0.002	0.021
y	0.002	9.679	-0.000
z	0.021	-0.000	8.789

<r²> (average value of r²) Å²

<r²>	180.497
(<r²>)^1/2	13.435

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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