CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.730622
Energy at 298.15K	-235.744112
Nuclear repulsion energy	249.993611

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3023	3017	108.64
2	A	3010	3005	37.87
3	A	3006	3000	38.12
4	A	3004	2999	17.30
5	A	2999	2993	8.92
6	A	2992	2986	51.02
7	A	2978	2973	55.96
8	A	2966	2960	18.92
9	A	2948	2943	88.18
10	A	2940	2935	12.61
11	A	2939	2933	25.86
12	A	2915	2909	10.32
13	A	1468	1466	1.33
14	A	1447	1445	2.42
15	A	1447	1444	6.04
16	A	1438	1435	3.20
17	A	1438	1435	1.59
18	A	1431	1429	1.54
19	A	1354	1351	2.55
20	A	1331	1329	1.54
21	A	1292	1290	1.46
22	A	1282	1280	0.01
23	A	1276	1273	0.04
24	A	1270	1267	1.69
25	A	1248	1246	0.02
26	A	1218	1215	0.28
27	A	1199	1196	0.60
28	A	1167	1164	0.36
29	A	1161	1159	0.31
30	A	1109	1107	0.92
31	A	1062	1060	0.19
32	A	1007	1005	0.22
33	A	982	980	0.47
34	A	960	958	1.86
35	A	949	947	0.20
36	A	898	896	0.00
37	A	881	879	0.46
38	A	857	855	0.96
39	A	820	818	0.55
40	A	787	785	0.10
41	A	738	736	0.30
42	A	616	615	0.13
43	A	516	515	0.37
44	A	414	413	0.10
45	A	298	297	0.02
46	A	216	216	0.00
47	A	165	165	0.01
48	A	28	28	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35742.5 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 35674.6 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 BLYP/aug-cc-pVDZ

A	B	C
0.20362	0.09552	0.07190

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.723	-0.003	-1.476
C2	0.769	-0.001	-0.366
H3	0.189	-2.149	-0.380
H4	0.176	-1.370	1.223
C5	-0.055	-1.210	0.150
H6	0.187	2.147	-0.390
H7	0.181	1.378	1.217
C8	-0.055	1.211	0.147
H9	-1.952	1.174	-0.972
H10	-2.179	1.197	0.786
C11	-1.545	0.786	-0.020
H12	-2.185	-1.204	0.773
H13	-1.943	-1.168	-0.983
C14	-1.545	-0.787	-0.025
H15	2.778	0.893	-0.323
H16	2.778	-0.894	-0.321
H17	2.338	0.002	1.164
C18	2.248	-0.000	0.060

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1111	2.4681	3.0744	2.1696	2.4669	3.0741	2.1700	2.9657	3.8701	2.8083	3.8672	2.9507	2.8039	2.5206	2.5204	3.0949	2.1647
C2	1.1111		2.2251	2.1797	1.5520	2.2250	2.1797	1.5521	3.0259	3.3846	2.4693	3.3871	3.0166	2.4676	2.1987	2.1987	2.1912	1.5389
H3	2.4681	2.2251		1.7817	1.1056	4.2953	3.8710	3.4091	3.9971	4.2618	3.4282	2.8032	2.4224	2.2330	3.9944	2.8777	3.4098	3.0085
H4	3.0744	2.1797	1.7817		1.1088	3.8691	2.7479	2.8059	3.9777	3.5115	3.0266	2.4092	3.0652	2.2041	3.7790	3.0624	2.5613	2.7429
C5	2.1696	1.5520	1.1056	1.1088		3.4083	2.8086	2.4205	3.2467	3.2724	2.4969	2.2187	2.2018	1.5581	3.5598	2.8896	2.8678	2.6035
H6	2.4669	2.2250	4.2953	3.8691	3.4083		1.7814	1.1056	2.4213	2.8076	2.2334	4.2666	3.9846	3.4260	2.8793	3.9952	3.4121	3.0099
H7	3.0741	2.1797	3.8710	2.7479	2.8086	1.7814		1.1088	3.0634	2.4056	2.2045	3.5294	3.9789	3.0338	3.0583	3.7774	2.5592	2.7406
C8	2.1700	1.5521	3.4091	2.8059	2.4205	1.1056	1.1088		2.2030	2.2184	1.5586	3.2801	3.2403	2.4977	2.8892	3.5598	2.8677	2.6034
H9	2.9657	3.0259	3.9971	3.9777	3.2467	2.4213	3.0634	2.2030		1.7730	1.1055	2.9586	2.3425	2.2155	4.7830	5.2036	4.9342	4.4821
H10	3.8701	3.3846	4.2618	3.5115	3.2724	2.8076	2.4056	2.2184	1.7730		1.1047	2.4011	2.9636	2.2354	5.0889	5.4927	4.6879	4.6435
C11	2.8083	2.4693	3.4282	3.0266	2.4969	2.2334	2.2045	1.5586	1.1055	1.1047		2.2359	2.2152	1.5733	4.3353	4.6482	4.1352	3.8752
H12	3.8672	3.3871	2.8032	2.4092	2.2187	4.2666	3.5294	3.2801	2.9586	2.4011	2.2359		1.7731	1.1047	5.4979	5.0914	4.6972	4.6487
H13	2.9507	3.0166	2.4224	3.0652	2.2018	3.9846	3.9789	3.2403	2.3425	2.9636	2.2152	1.7731		1.1055	5.1930	4.7748	4.9299	4.4740
C14	2.8039	2.4676	2.2330	2.2041	1.5581	3.4260	3.0338	2.4977	2.2155	2.2354	1.5733	1.1047	1.1055		4.6470	4.3341	4.1366	3.8746
H15	2.5206	2.1987	3.9944	3.7790	3.5598	2.8793	3.0583	2.8892	4.7830	5.0889	4.3353	5.4979	5.1930	4.6470		1.7863	1.7888	1.1065
H16	2.5204	2.1987	2.8777	3.0624	2.8896	3.9952	3.7774	3.5598	5.2036	5.4927	4.6482	5.0914	4.7748	4.3341	1.7863		1.7888	1.1065
H17	3.0949	2.1912	3.4098	2.5613	2.8678	3.4121	2.5592	2.8677	4.9342	4.6879	4.1352	4.6972	4.9299	4.1366	1.7888	1.7888		1.1077
C18	2.1647	1.5389	3.0085	2.7429	2.6035	3.0099	2.7406	2.6034	4.4821	4.6435	3.8752	4.6487	4.4740	3.8746	1.1065	1.1065	1.1077

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	107.972	H1	C2	C8	107.992
H1	C2	C18	108.462	C2	C5	H3	112.625
C2	C5	H4	108.871	C2	C5	C14	105.016
C2	C8	H6	112.604	C2	C8	H7	108.858
C2	C8	C11	105.082	C2	C18	H15	111.381
C2	C18	H16	111.382	C2	C18	H17	110.713
H3	C5	H4	107.143	H3	C5	C14	112.825
H4	C5	C14	110.339	C5	C2	C8	102.478
C5	C2	C18	114.772	C5	C14	C11	105.759
C5	C14	H12	111.734	C5	C14	H13	110.348
H6	C8	H7	107.124	H6	C8	C11	112.818
H7	C8	C11	110.334	C8	C2	C18	114.754
C8	C11	H9	110.414	C8	C11	H10	111.671
C8	C11	C14	105.785	H9	C11	H10	106.676
H9	C11	C14	110.372	H10	C11	C14	111.984
C11	C14	H12	112.024	C11	C14	H13	110.344
H12	C14	H13	106.688	H15	C18	H16	107.648
H15	C18	H17	107.773	H16	C18	H17	107.777

Electronic energy levels

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

Number	Element	Mulliken
1	H	-0.763
2	C	0.053
3	H	-0.605
4	H	-0.569
5	C	1.362
6	H	-0.605
7	H	-0.570
8	C	1.360
9	H	-0.554
10	H	-0.517
11	C	1.080
12	H	-0.518
13	H	-0.557
14	C	1.078
15	H	-0.330
16	H	-0.331
17	H	-0.318
18	C	1.306

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

	x	y	z	Total
	-0.007	-0.001	-0.111	0.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.312	-0.000	-0.315
y	-0.000	-41.710	-0.001
z	-0.315	-0.001	-40.361

Traceless
	x	y	z
x	-1.276	-0.000	-0.315
y	-0.000	-0.374	-0.001
z	-0.315	-0.001	1.650

Polar
3z²-r²	3.299
x²-y²	-0.602
xy	-0.000
xz	-0.315
yz	-0.001

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

	x	y	z
x	12.792	0.000	0.065
y	0.000	11.474	0.000
z	0.065	0.000	10.009

<r²> (average value of r²) Å²

<r²>	183.582
(<r²>)^1/2	13.549

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

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

States and conformations

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