CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-197.483219
Energy at 298.15K	-197.495934
Nuclear repulsion energy	183.747214

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3018	42.45
2	A₁	2978	2938	33.55
3	A₁	2968	2927	72.81
4	A₁	2949	2909	5.52
5	A₁	1478	1458	5.02
6	A₁	1462	1442	0.12
7	A₁	1449	1429	0.00
8	A₁	1376	1357	2.48
9	A₁	1326	1308	0.09
10	A₁	1134	1119	1.18
11	A₁	1037	1023	0.59
12	A₁	856	844	1.51
13	A₁	390	385	0.01
14	A₁	171	169	0.03
15	A₂	3053	3011	0.00
16	A₂	2999	2958	0.00
17	A₂	1464	1444	0.00
18	A₂	1296	1278	0.00
19	A₂	1231	1214	0.00
20	A₂	967	954	0.00
21	A₂	747	737	0.00
22	A₂	247	243	0.00
23	A₂	116	115	0.00
24	B₁	3054	3012	99.03
25	B₁	3014	2973	53.47
26	B₁	2980	2939	0.36
27	B₁	1464	1443	12.83
28	B₁	1291	1273	0.52
29	B₁	1172	1156	0.20
30	B₁	844	833	1.92
31	B₁	719	709	5.56
32	B₁	240	237	0.00
33	B₁	116	114	0.00
34	B₂	3060	3018	27.81
35	B₂	2977	2937	43.19
36	B₂	2961	2921	0.02
37	B₂	1471	1451	1.41
38	B₂	1451	1431	0.73
39	B₂	1373	1354	0.60
40	B₂	1363	1344	2.29
41	B₂	1248	1231	4.82
42	B₂	1062	1047	0.71
43	B₂	1018	1004	2.46
44	B₂	914	902	3.35
45	B₂	383	378	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34465.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 33992.8 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 PBEPBE/6-31G**

A	B	C
0.56348	0.06401	0.06076

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.316
C2	0.000	1.285	-0.524
C3	0.000	-1.285	-0.524
C4	0.000	2.562	0.325
C5	0.000	-2.562	0.325
H6	0.884	0.000	0.984
H7	-0.884	0.000	0.984
H8	0.883	1.283	-1.191
H9	-0.883	1.283	-1.191
H10	-0.883	-1.283	-1.191
H11	0.883	-1.283	-1.191
H12	0.000	3.468	-0.304
H13	0.000	-3.468	-0.304
H14	-0.889	2.607	0.976
H15	0.889	2.607	0.976
H16	0.889	-2.607	0.976
H17	-0.889	-2.607	0.976

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5352	1.5352	2.5621	2.5621	1.1077	1.1077	2.1670	2.1670	2.1670	2.1670	3.5226	3.5226	2.8325	2.8325	2.8325	2.8325
C2	1.5352		2.5703	1.5333	3.9397	2.1693	2.1693	1.1065	1.1065	2.7966	2.7966	2.1937	4.7580	2.1884	2.1884	4.2650	4.2650
C3	1.5352	2.5703		3.9397	1.5333	2.1693	2.1693	2.7966	2.7966	1.1065	1.1065	4.7580	2.1937	4.2650	4.2650	2.1884	2.1884
C4	2.5621	1.5333	3.9397		5.1241	2.7891	2.7891	2.1706	2.1706	4.2265	4.2265	1.1023	6.0624	1.1035	1.1035	5.2851	5.2851
C5	2.5621	3.9397	1.5333	5.1241		2.7891	2.7891	4.2265	4.2265	2.1706	2.1706	6.0624	1.1023	5.2851	5.2851	1.1035	1.1035
H6	1.1077	2.1693	2.1693	2.7891	2.7891		1.7673	2.5248	3.0816	3.0816	2.5248	3.8030	3.8030	3.1526	2.6068	2.6068	3.1526
H7	1.1077	2.1693	2.1693	2.7891	2.7891	1.7673		3.0816	2.5248	2.5248	3.0816	3.8030	3.8030	2.6068	3.1526	3.1526	2.6068
H8	2.1670	1.1065	2.7966	2.1706	4.2265	2.5248	3.0816		1.7663	3.1156	2.5666	2.5176	4.9131	3.0967	2.5393	4.4530	4.7928
H9	2.1670	1.1065	2.7966	2.1706	4.2265	3.0816	2.5248	1.7663		2.5666	3.1156	2.5176	4.9131	2.5393	3.0967	4.7928	4.4530
H10	2.1670	2.7966	1.1065	4.2265	2.1706	3.0816	2.5248	3.1156	2.5666		1.7663	4.9131	2.5176	4.4530	4.7928	3.0967	2.5393
H11	2.1670	2.7966	1.1065	4.2265	2.1706	2.5248	3.0816	2.5666	3.1156	1.7663		4.9131	2.5176	4.7928	4.4530	2.5393	3.0967
H12	3.5226	2.1937	4.7580	1.1023	6.0624	3.8030	3.8030	2.5176	2.5176	4.9131	4.9131		6.9354	1.7807	1.7807	6.2713	6.2713
H13	3.5226	4.7580	2.1937	6.0624	1.1023	3.8030	3.8030	4.9131	4.9131	2.5176	2.5176	6.9354		6.2713	6.2713	1.7807	1.7807
H14	2.8325	2.1884	4.2650	1.1035	5.2851	3.1526	2.6068	3.0967	2.5393	4.4530	4.7928	1.7807	6.2713		1.7788	5.5087	5.2136
H15	2.8325	2.1884	4.2650	1.1035	5.2851	2.6068	3.1526	2.5393	3.0967	4.7928	4.4530	1.7807	6.2713	1.7788		5.2136	5.5087
H16	2.8325	4.2650	2.1884	5.2851	1.1035	2.6068	3.1526	4.4530	4.7928	3.0967	2.5393	6.2713	1.7807	5.5087	5.2136		1.7788
H17	2.8325	4.2650	2.1884	5.2851	1.1035	3.1526	2.6068	4.7928	4.4530	2.5393	3.0967	6.2713	1.7807	5.2136	5.5087	1.7788

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.223	C1	C2	H8	109.156
C1	C2	H9	109.156	C1	C3	C5	113.223
C1	C3	H10	109.156	C1	C3	H11	109.156
C2	C1	C3	113.675	C2	C1	H6	109.261
C2	C1	H7	109.261	C2	C4	H12	111.631
C2	C4	H14	111.144	C2	C4	H15	111.144
C3	C1	H6	109.261	C3	C1	H7	109.261
C3	C5	H13	111.631	C3	C5	H16	111.144
C3	C5	H17	111.144	C4	C2	H8	109.567
C4	C2	H9	109.567	C5	C3	H10	109.567
C5	C3	H11	109.567	H6	C1	H7	105.826
H8	C2	H9	105.909	H10	C3	H11	105.909
H12	C4	H14	107.659	H12	C4	H15	107.659
H13	C5	H16	107.659	H13	C5	H17	107.659
H14	C4	H15	107.407	H16	C5	H17	107.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.192
2	C	-0.212
3	C	-0.212
4	C	-0.367
5	C	-0.367
6	H	0.104
7	H	0.104
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.116
13	H	0.116
14	H	0.118
15	H	0.118
16	H	0.118
17	H	0.118

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	-0.046	0.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.233	0.000	0.000
y	0.000	-35.212	0.000
z	0.000	0.000	-34.891

Traceless
	x	y	z
x	0.819	0.000	0.000
y	0.000	-0.651	0.000
z	0.000	0.000	-0.168

Polar
3z²-r²	-0.337
x²-y²	0.980
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	7.616	0.000	0.000
y	0.000	10.015	0.000
z	0.000	0.000	7.870

<r²> (average value of r²) Å²

<r²>	202.739
(<r²>)^1/2	14.239

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: PBEPBE/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)