CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.845457
Energy at 298.15K	-235.859193
Nuclear repulsion energy	253.099581

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3005	93.92
2	A	3129	2998	31.41
3	A	3121	2991	34.76
4	A	3118	2988	13.89
5	A	3113	2983	4.81
6	A	3105	2975	44.17
7	A	3084	2955	51.36
8	A	3070	2942	22.71
9	A	3052	2925	76.34
10	A	3044	2917	24.62
11	A	3042	2915	18.89
12	A	3024	2898	8.17
13	A	1511	1448	1.85
14	A	1486	1424	9.91
15	A	1485	1423	3.16
16	A	1479	1417	3.25
17	A	1475	1414	4.22
18	A	1471	1410	0.09
19	A	1402	1343	5.30
20	A	1385	1327	0.80
21	A	1343	1287	0.96
22	A	1331	1275	0.05
23	A	1324	1269	0.15
24	A	1311	1256	0.93
25	A	1287	1233	0.03
26	A	1258	1205	0.31
27	A	1245	1193	0.49
28	A	1216	1165	0.28
29	A	1201	1151	0.31
30	A	1170	1121	0.71
31	A	1119	1072	0.00
32	A	1068	1024	0.13
33	A	1022	980	0.87
34	A	1006	964	2.74
35	A	974	933	0.73
36	A	932	893	0.10
37	A	925	887	0.17
38	A	910	872	0.91
39	A	864	828	1.08
40	A	818	784	0.18
41	A	760	729	0.60
42	A	632	605	0.22
43	A	535	512	0.46
44	A	425	408	0.17
45	A	305	292	0.03
46	A	228	218	0.00
47	A	178	170	0.00
48	A	34	33	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37074.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35528.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.20911	0.09796	0.07389

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.697	-0.002	-1.462
C2	0.757	-0.001	-0.360
H3	0.194	-2.132	-0.347
H4	0.168	-1.330	1.228
C5	-0.055	-1.190	0.159
H6	0.192	2.130	-0.356
H7	0.172	1.336	1.224
C8	-0.055	1.191	0.156
H9	-1.914	1.160	-0.978
H10	-2.165	1.187	0.762
C11	-1.524	0.776	-0.027
H12	-2.169	-1.193	0.751
H13	-1.905	-1.155	-0.987
C14	-1.523	-0.776	-0.031
H15	2.744	0.886	-0.334
H16	2.744	-0.887	-0.331
H17	2.317	0.001	1.144
C18	2.220	-0.000	0.049

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1033	2.4556	3.0463	2.1462	2.4546	3.0461	2.1465	2.8983	3.8146	2.7563	3.8120	2.8855	2.7525	2.5003	2.5001	3.0684	2.1456
C2	1.1033		2.2041	2.1534	1.5312	2.2040	2.1533	1.5314	2.9762	3.3474	2.4318	3.3494	2.9683	2.4304	2.1762	2.1762	2.1673	1.5198
H3	2.4556	2.2041		1.7680	1.0975	4.2616	3.8068	3.3698	3.9588	4.2200	3.3919	2.7701	2.4018	2.2105	3.9507	2.8377	3.3585	2.9676
H4	3.0463	2.1534	1.7680		1.1009	3.8052	2.6658	2.7485	3.9241	3.4634	2.9782	2.3898	3.0391	2.1798	3.7395	3.0437	2.5288	2.7148
C5	2.1462	1.5312	1.0975	1.1009		3.3692	2.7508	2.3816	3.2047	3.2353	2.4610	2.1957	2.1766	1.5372	3.5198	2.8579	2.8311	2.5703
H6	2.4546	2.2040	4.2616	3.8052	3.3692		1.7677	1.0974	2.4008	2.7738	2.2108	4.2241	3.9484	3.3900	2.8389	3.9513	3.3605	2.9687
H7	3.0461	2.1533	3.8068	2.6658	2.7508	1.7677		1.1009	3.0377	2.3866	2.1801	3.4785	3.9251	2.9843	3.0401	3.7381	2.5270	2.7128
C8	2.1465	1.5314	3.3698	2.7485	2.3816	1.0974	1.1009		2.1777	2.1953	1.5376	3.2417	3.1993	2.4617	2.8576	3.5197	2.8310	2.5702
H9	2.8983	2.9762	3.9588	3.9241	3.2047	2.4008	3.0377	2.1777		1.7583	1.0975	2.9306	2.3148	2.1901	4.7099	5.1283	4.8723	4.4146
H10	3.8146	3.3474	4.2200	3.4634	3.2353	2.7738	2.3866	2.1953	1.7583		1.0966	2.3799	2.9348	2.2122	5.0386	5.4399	4.6512	4.5985
C11	2.7563	2.4318	3.3919	2.9782	2.4610	2.2108	2.1801	1.5376	1.0975	1.0966		2.2126	2.1898	1.5514	4.2802	4.5902	4.0887	3.8243
H12	3.8120	3.3494	2.7701	2.3898	2.1957	4.2241	3.4785	3.2417	2.9306	2.3799	2.2126		1.7584	1.0966	5.4442	5.0406	4.6588	4.6028
H13	2.8855	2.9683	2.4018	3.0391	2.1766	3.9484	3.9251	3.1993	2.3148	2.9348	2.1898	1.7584		1.0975	5.1192	4.7027	4.8684	4.4076
C14	2.7525	2.4304	2.2105	2.1798	1.5372	3.3900	2.9843	2.4617	2.1901	2.2122	1.5514	1.0966	1.0975		4.5892	4.2791	4.0898	3.8237
H15	2.5003	2.1762	3.9507	3.7395	3.5198	2.8389	3.0401	2.8576	4.7099	5.0386	4.2802	5.4442	5.1192	4.5892		1.7727	1.7747	1.0980
H16	2.5001	2.1762	2.8377	3.0437	2.8579	3.9513	3.7381	3.5197	5.1283	5.4399	4.5902	5.0406	4.7027	4.2791	1.7727		1.7747	1.0979
H17	3.0684	2.1673	3.3585	2.5288	2.8311	3.3605	2.5270	2.8310	4.8723	4.6512	4.0887	4.6588	4.8684	4.0898	1.7747	1.7747		1.0994
C18	2.1456	1.5198	2.9676	2.7148	2.5703	2.9687	2.7128	2.5702	4.4146	4.5985	3.8243	4.6028	4.4076	3.8237	1.0980	1.0979	1.0994

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	108.001	H1	C2	C8	108.018
H1	C2	C18	108.724	C2	C5	H3	112.923
C2	C5	H4	108.688	C2	C5	C14	104.760
C2	C8	H6	112.904	C2	C8	H7	108.678
C2	C8	C11	104.820	C2	C18	H15	111.451
C2	C18	H16	111.452	C2	C18	H17	110.647
H3	C5	H4	107.073	H3	C5	C14	113.016
H4	C5	C14	110.346	C5	C2	C8	102.087
C5	C2	C18	114.795	C5	C14	C11	105.652
C5	C14	H12	111.866	C5	C14	H13	110.295
H6	C8	H7	107.053	H6	C8	C11	113.009
H7	C8	C11	110.342	C8	C2	C18	114.779
C8	C11	H9	110.354	C8	C11	H10	111.808
C8	C11	C14	105.674	H9	C11	H10	106.524
H9	C11	C14	110.365	H10	C11	C14	112.177
C11	C14	H12	112.212	C11	C14	H13	110.341
H12	C14	H13	106.534	H15	C18	H16	107.658
H15	C18	H17	107.728	H16	C18	H17	107.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	-0.430
2	C	-0.565
3	H	-0.319
4	H	-0.286
5	C	0.836
6	H	-0.319
7	H	-0.287
8	C	0.834
9	H	-0.271
10	H	-0.239
11	C	0.548
12	H	-0.240
13	H	-0.274
14	C	0.546
15	H	-0.100
16	H	-0.101
17	H	-0.099
18	C	0.764

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	-0.101	0.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.092	-0.000	-0.299
y	-0.000	-40.520	-0.001
z	-0.299	-0.001	-39.251

Traceless
	x	y	z
x	-1.207	-0.000	-0.299
y	-0.000	-0.349	-0.001
z	-0.299	-0.001	1.555

Polar
3z²-r²	3.111
x²-y²	-0.572
xy	-0.000
xz	-0.299
yz	-0.001

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

	x	y	z
x	11.897	0.000	0.063
y	0.000	10.713	0.000
z	0.063	0.000	9.419

<r²> (average value of r²) Å²

<r²>	178.839
(<r²>)^1/2	13.373

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

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