CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.960118
Energy at 298.15K	-235.973833
HF Energy	-235.960118
Nuclear repulsion energy	252.849508

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	2988	97.96
2	A	3076	2976	35.64
3	A	3073	2973	34.89
4	A	3069	2970	13.15
5	A	3065	2966	8.96
6	A	3057	2958	54.35
7	A	3045	2946	48.43
8	A	3033	2934	13.61
9	A	3017	2919	80.20
10	A	3011	2913	10.60
11	A	3006	2909	21.64
12	A	2978	2881	9.80
13	A	1522	1473	1.61
14	A	1503	1454	10.15
15	A	1498	1450	2.86
16	A	1497	1448	3.48
17	A	1496	1448	1.50
18	A	1488	1440	0.03
19	A	1412	1366	2.97
20	A	1388	1343	1.82
21	A	1350	1307	0.75
22	A	1337	1293	0.18
23	A	1331	1288	0.28
24	A	1322	1279	1.02
25	A	1306	1264	0.00
26	A	1267	1226	0.33
27	A	1247	1206	0.50
28	A	1216	1176	0.34
29	A	1206	1167	0.30
30	A	1155	1117	1.09
31	A	1098	1063	0.11
32	A	1044	1010	0.31
33	A	1016	983	0.54
34	A	994	962	2.16
35	A	982	950	0.24
36	A	930	900	0.00
37	A	913	883	0.44
38	A	886	857	1.04
39	A	850	822	0.71
40	A	815	789	0.13
41	A	758	733	0.49
42	A	633	612	0.17
43	A	531	514	0.40
44	A	427	413	0.16
45	A	303	293	0.03
46	A	232	225	0.00
47	A	174	169	0.00
48	A	33	32	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36840.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35642.8 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.20843	0.09758	0.07350

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.708	-0.002	-1.456
C2	0.760	-0.001	-0.361
H3	0.187	-2.128	-0.357
H4	0.169	-1.344	1.215
C5	-0.055	-1.196	0.155
H6	0.186	2.127	-0.365
H7	0.172	1.349	1.211
C8	-0.055	1.196	0.152
H9	-1.921	1.158	-0.968
H10	-2.162	1.187	0.763
C11	-1.529	0.778	-0.024
H12	-2.166	-1.192	0.753
H13	-1.914	-1.154	-0.976
C14	-1.529	-0.778	-0.027
H15	2.749	0.881	-0.326
H16	2.749	-0.881	-0.324
H17	2.322	0.001	1.142
C18	2.228	-0.000	0.054

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0961	2.4492	3.0374	2.1449	2.4483	3.0372	2.1452	2.9147	3.8176	2.7682	3.8154	2.9032	2.7648	2.4939	2.4937	3.0587	2.1421
C2	1.0961		2.2034	2.1538	1.5359	2.2033	2.1537	1.5360	2.9834	3.3486	2.4415	3.3505	2.9763	2.4402	2.1752	2.1752	2.1677	1.5249
H3	2.4492	2.2034		1.7573	1.0908	4.2549	3.8147	3.3721	3.9520	4.2151	3.3919	2.7659	2.3975	2.2080	3.9514	2.8487	3.3673	2.9766
H4	3.0374	2.1538	1.7573		1.0940	3.8133	2.6931	2.7630	3.9234	3.4701	2.9867	2.3851	3.0291	2.1782	3.7391	3.0398	2.5399	2.7192
C5	2.1449	1.5359	1.0908	1.0940		3.3715	2.7650	2.3924	3.2068	3.2387	2.4702	2.1947	2.1762	1.5424	3.5218	2.8615	2.8387	2.5788
H6	2.4483	2.2033	4.2549	3.8133	3.3715		1.7571	1.0908	2.3966	2.7692	2.2083	4.2187	3.9426	3.3902	2.8497	3.9519	3.3691	2.9776
H7	3.0372	2.1537	3.8147	2.6931	2.7650	1.7571		1.0940	3.0278	2.3821	2.1784	3.4836	3.9242	2.9921	3.0366	3.7379	2.5384	2.7174
C8	2.1452	1.5360	3.3721	2.7630	2.3924	1.0908	1.0940		2.1772	2.1944	1.5428	3.2444	3.2019	2.4708	2.8611	3.5217	2.8386	2.5786
H9	2.9147	2.9834	3.9520	3.9234	3.2068	2.3966	3.0278	2.1772		1.7483	1.0906	2.9231	2.3115	2.1881	4.7220	5.1363	4.8782	4.4270
H10	3.8176	3.3486	4.2151	3.4701	3.2387	2.7692	2.3821	2.1944	1.7483		1.0897	2.3790	2.9270	2.2113	5.0393	5.4384	4.6535	4.6022
C11	2.7682	2.4415	3.3919	2.9867	2.4702	2.2083	2.1784	1.5428	1.0906	1.0897		2.2117	2.1879	1.5566	4.2896	4.5982	4.0981	3.8372
H12	3.8154	3.3505	2.7659	2.3851	2.1947	4.2187	3.4836	3.2444	2.9231	2.3790	2.2117		1.7485	1.0897	5.4422	5.0413	4.6604	4.6061
H13	2.9032	2.9763	2.3975	3.0291	2.1762	3.9426	3.9242	3.2019	2.3115	2.9270	2.1879	1.7485		1.0907	5.1282	4.7156	4.8747	4.4207
C14	2.7648	2.4402	2.2080	2.1782	1.5424	3.3902	2.9921	2.4708	2.1881	2.2113	1.5566	1.0897	1.0907		4.5973	4.2887	4.0990	3.8368
H15	2.4939	2.1752	3.9514	3.7391	3.5218	2.8497	3.0366	2.8611	4.7220	5.0393	4.2896	5.4422	5.1282	4.5973		1.7622	1.7641	1.0916
H16	2.4937	2.1752	2.8487	3.0398	2.8615	3.9519	3.7379	3.5217	5.1363	5.4384	4.5982	5.0413	4.7156	4.2887	1.7622		1.7641	1.0916
H17	3.0587	2.1677	3.3673	2.5399	2.8387	3.3691	2.5384	2.8386	4.8782	4.6535	4.0981	4.6604	4.8747	4.0990	1.7641	1.7641		1.0925
C18	2.1421	1.5249	2.9766	2.7192	2.5788	2.9776	2.7174	2.5786	4.4270	4.6022	3.8372	4.6061	4.4207	3.8368	1.0916	1.0916	1.0925

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	107.989	H1	C2	C8	108.005
H1	C2	C18	108.523	C2	C5	H3	112.943
C2	C5	H4	108.797	C2	C5	C14	104.877
C2	C8	H6	112.925	C2	C8	H7	108.788
C2	C8	C11	104.930	C2	C18	H15	111.397
C2	C18	H16	111.397	C2	C18	H17	110.739
H3	C5	H4	107.093	H3	C5	C14	112.846
H4	C5	C14	110.257	C5	C2	C8	102.299
C5	C2	C18	114.810	C5	C14	C11	105.710
C5	C14	H12	111.834	C5	C14	H13	110.302
H6	C8	H7	107.080	H6	C8	C11	112.839
H7	C8	C11	110.249	C8	C2	C18	114.794
C8	C11	H9	110.359	C8	C11	H10	111.780
C8	C11	C14	105.727	H9	C11	H10	106.617
H9	C11	C14	110.259	H10	C11	C14	112.155
C11	C14	H12	112.187	C11	C14	H13	110.237
H12	C14	H13	106.625	H15	C18	H16	107.641
H15	C18	H17	107.747	H16	C18	H17	107.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.290
2	C	0.689
3	H	0.250
4	H	0.062
5	C	-0.492
6	H	0.250
7	H	0.064
8	C	-0.489
9	H	0.098
10	H	0.197
11	C	-0.398
12	H	0.199
13	H	0.095
14	C	-0.393
15	H	0.143
16	H	0.143
17	H	0.178
18	C	-0.886

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

	x	y	z	Total
	-0.009	-0.001	-0.102	0.102
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.558	-0.000	-0.298
y	-0.000	-40.964	-0.001
z	-0.298	-0.001	-39.707

Traceless
	x	y	z
x	-1.222	-0.000	-0.298
y	-0.000	-0.332	-0.001
z	-0.298	-0.001	1.554

Polar
3z²-r²	3.109
x²-y²	-0.594
xy	-0.000
xz	-0.298
yz	-0.001

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

	x	y	z
x	11.992	0.000	0.065
y	0.000	10.789	0.000
z	0.065	0.000	9.478

<r²> (average value of r²) Å²

<r²>	179.656
(<r²>)^1/2	13.404

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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