CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-197.507776
Energy at 298.15K	-197.520486
Nuclear repulsion energy	183.912126

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3035	3003	57.29
2	A₁	2963	2932	43.73
3	A₁	2954	2923	82.78
4	A₁	2935	2904	5.90
5	A₁	1481	1465	12.23
6	A₁	1464	1449	0.00
7	A₁	1448	1433	0.00
8	A₁	1376	1361	4.50
9	A₁	1327	1314	0.07
10	A₁	1134	1122	1.17
11	A₁	1035	1025	0.84
12	A₁	855	846	1.39
13	A₁	390	386	0.00
14	A₁	172	170	0.00
15	A₂	3029	2997	0.00
16	A₂	2977	2946	0.00
17	A₂	1470	1454	0.00
18	A₂	1306	1293	0.00
19	A₂	1236	1224	0.00
20	A₂	973	963	0.00
21	A₂	746	738	0.00
22	A₂	243	240	0.00
23	A₂	112	111	0.00
24	B₁	3030	2999	139.10
25	B₁	2994	2962	51.24
26	B₁	2957	2927	0.38
27	B₁	1468	1453	19.25
28	B₁	1300	1287	0.67
29	B₁	1172	1160	0.14
30	B₁	847	838	1.67
31	B₁	715	707	4.96
32	B₁	235	232	0.00
33	B₁	116	115	0.00
34	B₂	3034	3003	35.31
35	B₂	2962	2931	51.11
36	B₂	2947	2916	0.01
37	B₂	1475	1459	2.82
38	B₂	1453	1438	0.82
39	B₂	1374	1359	2.80
40	B₂	1359	1345	2.62
41	B₂	1253	1240	1.28
42	B₂	1061	1050	1.14
43	B₂	1018	1008	2.36
44	B₂	913	904	3.41
45	B₂	385	381	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34362.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 34005.3 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 PBEPBE/6-311G*

A	B	C
0.56450	0.06412	0.06086

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.284	-0.524
C3	0.000	-1.284	-0.524
C4	0.000	2.559	0.325
C5	0.000	-2.559	0.325
H6	0.882	0.000	0.982
H7	-0.882	0.000	0.982
H8	0.882	1.283	-1.190
H9	-0.882	1.283	-1.190
H10	-0.882	-1.283	-1.190
H11	0.882	-1.283	-1.190
H12	0.000	3.465	-0.302
H13	0.000	-3.465	-0.302
H14	-0.888	2.606	0.976
H15	0.888	2.606	0.976
H16	0.888	-2.606	0.976
H17	-0.888	-2.606	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5335	1.5335	2.5594	2.5594	1.1067	1.1067	2.1654	2.1654	2.1654	2.1654	3.5193	3.5193	2.8320	2.8320	2.8320	2.8320
C2	1.5335		2.5685	1.5317	3.9362	2.1671	2.1671	1.1054	1.1054	2.7956	2.7956	2.1919	4.7543	2.1878	2.1878	4.2633	4.2633
C3	1.5335	2.5685		3.9362	1.5317	2.1671	2.1671	2.7956	2.7956	1.1054	1.1054	4.7543	2.1919	4.2633	4.2633	2.1878	2.1878
C4	2.5594	1.5317	3.9362		5.1188	2.7859	2.7859	2.1682	2.1682	4.2239	4.2239	1.1014	6.0569	1.1024	1.1024	5.2819	5.2819
C5	2.5594	3.9362	1.5317	5.1188		2.7859	2.7859	4.2239	4.2239	2.1682	2.1682	6.0569	1.1014	5.2819	5.2819	1.1024	1.1024
H6	1.1067	2.1671	2.1671	2.7859	2.7859		1.7645	2.5235	3.0790	3.0790	2.5235	3.7992	3.7992	3.1509	2.6064	2.6064	3.1509
H7	1.1067	2.1671	2.1671	2.7859	2.7859	1.7645		3.0790	2.5235	2.5235	3.0790	3.7992	3.7992	2.6064	3.1509	3.1509	2.6064
H8	2.1654	1.1054	2.7956	2.1682	4.2239	2.5235	3.0790		1.7636	3.1144	2.5670	2.5150	4.9106	3.0946	2.5384	4.4525	4.7914
H9	2.1654	1.1054	2.7956	2.1682	4.2239	3.0790	2.5235	1.7636		2.5670	3.1144	2.5150	4.9106	2.5384	3.0946	4.7914	4.4525
H10	2.1654	2.7956	1.1054	4.2239	2.1682	3.0790	2.5235	3.1144	2.5670		1.7636	4.9106	2.5150	4.4525	4.7914	3.0946	2.5384
H11	2.1654	2.7956	1.1054	4.2239	2.1682	2.5235	3.0790	2.5670	3.1144	1.7636		4.9106	2.5150	4.7914	4.4525	2.5384	3.0946
H12	3.5193	2.1919	4.7543	1.1014	6.0569	3.7992	3.7992	2.5150	2.5150	4.9106	4.9106		6.9299	1.7776	1.7776	6.2677	6.2677
H13	3.5193	4.7543	2.1919	6.0569	1.1014	3.7992	3.7992	4.9106	4.9106	2.5150	2.5150	6.9299		6.2677	6.2677	1.7776	1.7776
H14	2.8320	2.1878	4.2633	1.1024	5.2819	3.1509	2.6064	3.0946	2.5384	4.4525	4.7914	1.7776	6.2677		1.7765	5.5072	5.2128
H15	2.8320	2.1878	4.2633	1.1024	5.2819	2.6064	3.1509	2.5384	3.0946	4.7914	4.4525	1.7776	6.2677	1.7765		5.2128	5.5072
H16	2.8320	4.2633	2.1878	5.2819	1.1024	2.6064	3.1509	4.4525	4.7914	3.0946	2.5384	6.2677	1.7776	5.5072	5.2128		1.7765
H17	2.8320	4.2633	2.1878	5.2819	1.1024	3.1509	2.6064	4.7914	4.4525	2.5384	3.0946	6.2677	1.7776	5.2128	5.5072	1.7765

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.232	C1	C2	H8	109.207
C1	C2	H9	109.207	C1	C3	C5	113.232
C1	C3	H10	109.207	C1	C3	H11	109.207
C2	C1	C3	113.746	C2	C1	H6	109.264
C2	C1	H7	109.264	C2	C4	H12	111.664
C2	C4	H14	111.270	C2	C4	H15	111.270
C3	C1	H6	109.264	C3	C1	H7	109.264
C3	C5	H13	111.664	C3	C5	H16	111.270
C3	C5	H17	111.270	C4	C2	H8	109.550
C4	C2	H9	109.550	C5	C3	H10	109.550
C5	C3	H11	109.550	H6	C1	H7	105.729
H8	C2	H9	105.828	H10	C3	H11	105.828
H12	C4	H14	107.531	H12	C4	H15	107.531
H13	C5	H16	107.531	H13	C5	H17	107.531
H14	C4	H15	107.359	H16	C5	H17	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.403
2	C	-0.416
3	C	-0.416
4	C	-0.636
5	C	-0.636
6	H	0.203
7	H	0.203
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.215
13	H	0.215
14	H	0.211
15	H	0.211
16	H	0.211
17	H	0.211

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

	x	y	z	Total
	0.000	0.000	-0.082	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.889	0.000	0.000
y	0.000	-36.389	0.000
z	0.000	0.000	-35.940

Traceless
	x	y	z
x	1.275	0.000	0.000
y	0.000	-0.974	0.000
z	0.000	0.000	-0.301

Polar
3z²-r²	-0.603
x²-y²	1.499
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	8.075	0.000	0.000
y	0.000	10.699	0.000
z	0.000	0.000	8.520

<r²> (average value of r²) Å²

<r²>	203.059
(<r²>)^1/2	14.250

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: PBEPBE/6-311G*

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 C5H12 (Pentane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)