CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-234.127198
Energy at 298.15K	-234.141304
Nuclear repulsion energy	252.455075

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2957	221.00
2	A	3266	2939	48.19
3	A	3263	2937	61.56
4	A	3261	2935	28.15
5	A	3256	2930	18.64
6	A	3245	2921	54.83
7	A	3232	2908	54.25
8	A	3210	2889	71.89
9	A	3202	2881	111.01
10	A	3194	2875	25.94
11	A	3184	2865	32.86
12	A	3176	2858	30.39
13	A	1671	1504	2.59
14	A	1652	1487	12.98
15	A	1651	1486	5.26
16	A	1644	1480	4.72
17	A	1644	1480	5.45
18	A	1640	1475	0.03
19	A	1563	1407	6.24
20	A	1528	1375	1.69
21	A	1495	1345	0.34
22	A	1478	1330	1.03
23	A	1470	1323	1.14
24	A	1450	1305	0.01
25	A	1448	1303	0.69
26	A	1386	1247	0.21
27	A	1372	1235	0.98
28	A	1339	1205	0.49
29	A	1329	1196	1.03
30	A	1276	1148	2.42
31	A	1200	1080	0.02
32	A	1146	1031	0.70
33	A	1113	1001	1.04
34	A	1091	982	5.05
35	A	1082	973	0.48
36	A	1023	920	0.04
37	A	991	891	1.93
38	A	955	860	3.89
39	A	909	818	1.21
40	A	894	804	0.28
41	A	827	744	1.53
42	A	692	622	0.28
43	A	571	514	0.59
44	A	462	416	0.21
45	A	327	294	0.11
46	A	241	217	0.00
47	A	181	163	0.00
48	A	45	41	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39778.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 35796.7 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 HF/LANL2DZ

A	B	C
0.20739	0.09711	0.07307

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.718	-0.002	-1.456
C2	0.762	-0.001	-0.369
H3	0.180	-2.123	-0.371
H4	0.173	-1.360	1.201
C5	-0.054	-1.202	0.150
H6	0.178	2.122	-0.379
H7	0.176	1.366	1.197
C8	-0.054	1.203	0.147
H9	-1.933	1.159	-0.954
H10	-2.155	1.182	0.771
C11	-1.534	0.780	-0.020
H12	-2.160	-1.187	0.761
H13	-1.925	-1.155	-0.963
C14	-1.533	-0.780	-0.024
H15	2.752	0.877	-0.315
H16	2.752	-0.878	-0.313
H17	2.319	0.001	1.144
C18	2.233	-0.000	0.061

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0885	2.4428	3.0339	2.1485	2.4419	3.0336	2.1487	2.9374	3.8235	2.7830	3.8211	2.9252	2.7794	2.4926	2.4923	3.0535	2.1442
C2	1.0885		2.2012	2.1588	1.5420	2.2011	2.1588	1.5421	2.9913	3.3474	2.4494	3.3494	2.9838	2.4480	2.1759	2.1759	2.1709	1.5330
H3	2.4428	2.2012		1.7477	1.0842	4.2453	3.8254	3.3742	3.9472	4.2052	3.3897	2.7626	2.3915	2.2045	3.9523	2.8587	3.3740	2.9852
H4	3.0339	2.1588	1.7477		1.0868	3.8238	2.7263	2.7804	3.9275	3.4735	2.9972	2.3799	3.0208	2.1787	3.7359	3.0299	2.5423	2.7197
C5	2.1485	1.5420	1.0842	1.0868		3.3736	2.7825	2.4045	3.2132	3.2379	2.4793	2.1927	2.1775	1.5480	3.5230	2.8626	2.8400	2.5853
H6	2.4419	2.2011	4.2453	3.8238	3.3736		1.7475	1.0842	2.3904	2.7661	2.2047	4.2090	3.9371	3.3878	2.8599	3.9529	3.3761	2.9863
H7	3.0336	2.1588	3.8254	2.7263	2.7825	1.7475		1.0868	3.0193	2.3769	2.1789	3.4880	3.9285	3.0030	3.0265	3.7347	2.5409	2.7179
C8	2.1487	1.5421	3.3742	2.7804	2.4045	1.0842	1.0868		2.1785	2.1924	1.5484	3.2441	3.2080	2.4799	2.8622	3.5229	2.8400	2.5852
H9	2.9374	2.9913	3.9472	3.9275	3.2132	2.3904	3.0193	2.1785		1.7398	1.0842	2.9150	2.3142	2.1878	4.7369	5.1488	4.8805	4.4418
H10	3.8235	3.3474	4.2052	3.4735	3.2379	2.7661	2.3769	2.1924	1.7398		1.0835	2.3692	2.9192	2.2067	5.0353	5.4313	4.6421	4.5999
C11	2.7830	2.4494	3.3897	2.9972	2.4793	2.2047	2.1789	1.5484	1.0842	1.0835		2.2071	2.1876	1.5602	4.2972	4.6047	4.0992	3.8477
H12	3.8211	3.3494	2.7626	2.3799	2.1927	4.2090	3.4880	3.2441	2.9150	2.3692	2.2071		1.7399	1.0834	5.4355	5.0376	4.6495	4.6041
H13	2.9252	2.9838	2.3915	3.0208	2.1775	3.9371	3.9285	3.2080	2.3142	2.9192	2.1876	1.7399		1.0843	5.1402	4.7302	4.8770	4.4352
C14	2.7794	2.4480	2.2045	2.1787	1.5480	3.3878	3.0030	2.4799	2.1878	2.2067	1.5602	1.0834	1.0843		4.6037	4.2963	4.1003	3.8473
H15	2.4926	2.1759	3.9523	3.7359	3.5230	2.8599	3.0265	2.8622	4.7369	5.0353	4.2972	5.4355	5.1402	4.6037		1.7542	1.7557	1.0859
H16	2.4923	2.1759	2.8587	3.0299	2.8626	3.9529	3.7347	3.5229	5.1488	5.4313	4.6047	5.0376	4.7302	4.2963	1.7542		1.7557	1.0859
H17	3.0535	2.1709	3.3740	2.5423	2.8400	3.3761	2.5409	2.8400	4.8805	4.6421	4.0992	4.6495	4.8770	4.1003	1.7557	1.7557		1.0864
C18	2.1442	1.5330	2.9852	2.7197	2.5853	2.9863	2.7179	2.5852	4.4418	4.5999	3.8477	4.6041	4.4352	3.8473	1.0859	1.0859	1.0864

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	108.290	H1	C2	C8	108.305
H1	C2	C18	108.569	C2	C5	H3	112.733
C2	C5	H4	109.186	C2	C5	C14	104.795
C2	C8	H6	112.715	C2	C8	H7	109.177
C2	C8	C11	104.854	C2	C18	H15	111.231
C2	C18	H16	111.230	C2	C18	H17	110.795
H3	C5	H4	107.221	H3	C5	C14	112.563
H4	C5	C14	110.336	C5	C2	C8	102.460
C5	C2	C18	114.440	C5	C14	C11	105.813
C5	C14	H12	111.653	C5	C14	H13	110.392
H6	C8	H7	107.206	H6	C8	C11	112.556
H7	C8	C11	110.327	C8	C2	C18	114.425
C8	C11	H9	110.445	C8	C11	H10	111.601
C8	C11	C14	105.834	H9	C11	H10	106.756
H9	C11	C14	110.355	H10	C11	C14	111.907
C11	C14	H12	111.937	C11	C14	H13	110.337
H12	C14	H13	106.765	H15	C18	H16	107.746
H15	C18	H17	107.842	H16	C18	H17	107.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	H	0.157
2	C	0.003
3	H	0.190
4	H	0.146
5	C	-0.371
6	H	0.190
7	H	0.147
8	C	-0.371
9	H	0.174
10	H	0.167
11	C	-0.346
12	H	0.167
13	H	0.174
14	C	-0.347
15	H	0.174
16	H	0.174
17	H	0.162
18	C	-0.591

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

	x	y	z	Total
	-0.036	-0.000	-0.085	0.092
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.399	-0.001	-0.244
y	-0.001	-40.879	-0.001
z	-0.244	-0.001	-39.605

Traceless
	x	y	z
x	-1.157	-0.001	-0.244
y	-0.001	-0.377	-0.001
z	-0.244	-0.001	1.534

Polar
3z²-r²	3.067
x²-y²	-0.520
xy	-0.001
xz	-0.244
yz	-0.001

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

	x	y	z
x	9.431	-0.000	0.003
y	-0.000	8.646	0.000
z	0.003	0.000	7.750

<r²> (average value of r²) Å²

<r²>	180.249
(<r²>)^1/2	13.426

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

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

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