CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-197.738802
Energy at 298.15K	-197.751638
Nuclear repulsion energy	184.852138

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2988	60.58
2	A₁	3032	2919	42.50
3	A₁	3026	2914	83.92
4	A₁	3009	2896	5.27
5	A₁	1523	1467	13.25
6	A₁	1508	1452	0.01
7	A₁	1495	1439	0.00
8	A₁	1422	1369	4.59
9	A₁	1373	1321	0.00
10	A₁	1169	1125	1.27
11	A₁	1062	1023	0.73
12	A₁	880	847	1.40
13	A₁	399	384	0.00
14	A₁	176	169	0.00
15	A₂	3099	2984	0.00
16	A₂	3049	2935	0.00
17	A₂	1513	1457	0.00
18	A₂	1346	1296	0.00
19	A₂	1274	1227	0.00
20	A₂	1001	964	0.00
21	A₂	766	737	0.00
22	A₂	247	238	0.00
23	A₂	111	107	0.00
24	B₁	3101	2985	148.02
25	B₁	3066	2952	47.09
26	B₁	3031	2918	0.24
27	B₁	1512	1455	19.30
28	B₁	1339	1289	0.62
29	B₁	1209	1164	0.14
30	B₁	871	838	1.65
31	B₁	731	704	5.01
32	B₁	238	230	0.00
33	B₁	117	113	0.00
34	B₂	3104	2988	35.49
35	B₂	3031	2918	51.63
36	B₂	3019	2906	0.18
37	B₂	1518	1461	2.72
38	B₂	1498	1442	0.82
39	B₂	1419	1366	3.46
40	B₂	1411	1359	1.90
41	B₂	1294	1246	1.00
42	B₂	1089	1049	1.12
43	B₂	1048	1009	2.32
44	B₂	938	903	3.27
45	B₂	395	380	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35280.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33964.0 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 B3PW91/6-311G*

A	B	C
0.57125	0.06469	0.06140

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.278	-0.521
C3	0.000	-1.278	-0.521
C4	0.000	2.548	0.323
C5	0.000	-2.548	0.323
H6	0.876	0.000	0.977
H7	-0.876	0.000	0.977
H8	0.875	1.278	-1.183
H9	-0.875	1.278	-1.183
H10	-0.875	-1.278	-1.183
H11	0.875	-1.278	-1.183
H12	0.000	3.447	-0.301
H13	0.000	-3.447	-0.301
H14	-0.882	2.597	0.970
H15	0.882	2.597	0.970
H16	0.882	-2.597	0.970
H17	-0.882	-2.597	0.970

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5268	1.5268	2.5484	2.5484	1.0989	1.0989	2.1543	2.1543	2.1543	2.1543	3.5016	3.5016	2.8200	2.8200	2.8200	2.8200
C2	1.5268		2.5567	1.5248	3.9187	2.1556	2.1556	1.0977	1.0977	2.7822	2.7822	2.1800	4.7307	2.1769	2.1769	4.2447	4.2447
C3	1.5268	2.5567		3.9187	1.5248	2.1556	2.1556	2.7822	2.7822	1.0977	1.0977	4.7307	2.1800	4.2447	4.2447	2.1769	2.1769
C4	2.5484	1.5248	3.9187		5.0968	2.7731	2.7731	2.1560	2.1560	4.2044	4.2044	1.0940	6.0279	1.0950	1.0950	5.2603	5.2603
C5	2.5484	3.9187	1.5248	5.0968		2.7731	2.7731	4.2044	4.2044	2.1560	2.1560	6.0279	1.0940	5.2603	5.2603	1.0950	1.0950
H6	1.0989	2.1556	2.1556	2.7731	2.7731		1.7516	2.5104	3.0609	3.0609	2.5104	3.7795	3.7795	3.1360	2.5969	2.5969	3.1360
H7	1.0989	2.1556	2.1556	2.7731	2.7731	1.7516		3.0609	2.5104	2.5104	3.0609	3.7795	3.7795	2.5969	3.1360	3.1360	2.5969
H8	2.1543	1.0977	2.7822	2.1560	4.2044	2.5104	3.0609		1.7509	3.0983	2.5562	2.5000	4.8860	3.0763	2.5248	4.4329	4.7686
H9	2.1543	1.0977	2.7822	2.1560	4.2044	3.0609	2.5104	1.7509		2.5562	3.0983	2.5000	4.8860	2.5248	3.0763	4.7686	4.4329
H10	2.1543	2.7822	1.0977	4.2044	2.1560	3.0609	2.5104	3.0983	2.5562		1.7509	4.8860	2.5000	4.4329	4.7686	3.0763	2.5248
H11	2.1543	2.7822	1.0977	4.2044	2.1560	2.5104	3.0609	2.5562	3.0983	1.7509		4.8860	2.5000	4.7686	4.4329	2.5248	3.0763
H12	3.5016	2.1800	4.7307	1.0940	6.0279	3.7795	3.7795	2.5000	2.5000	4.8860	4.8860		6.8944	1.7652	1.7652	6.2389	6.2389
H13	3.5016	4.7307	2.1800	6.0279	1.0940	3.7795	3.7795	4.8860	4.8860	2.5000	2.5000	6.8944		6.2389	6.2389	1.7652	1.7652
H14	2.8200	2.1769	4.2447	1.0950	5.2603	3.1360	2.5969	3.0763	2.5248	4.4329	4.7686	1.7652	6.2389		1.7645	5.4853	5.1937
H15	2.8200	2.1769	4.2447	1.0950	5.2603	2.5969	3.1360	2.5248	3.0763	4.7686	4.4329	1.7652	6.2389	1.7645		5.1937	5.4853
H16	2.8200	4.2447	2.1769	5.2603	1.0950	2.5969	3.1360	4.4329	4.7686	3.0763	2.5248	6.2389	1.7652	5.4853	5.1937		1.7645
H17	2.8200	4.2447	2.1769	5.2603	1.0950	3.1360	2.5969	4.7686	4.4329	2.5248	3.0763	6.2389	1.7652	5.1937	5.4853	1.7645

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.257	C1	C2	H8	109.248
C1	C2	H9	109.248	C1	C3	C5	113.257
C1	C3	H10	109.248	C1	C3	H11	109.248
C2	C1	C3	113.713	C2	C1	H6	109.282
C2	C1	H7	109.282	C2	C4	H12	111.640
C2	C4	H14	111.332	C2	C4	H15	111.332
C3	C1	H6	109.282	C3	C1	H7	109.282
C3	C5	H13	111.640	C3	C5	H16	111.332
C3	C5	H17	111.332	C4	C2	H8	109.516
C4	C2	H9	109.516	C5	C3	H10	109.516
C5	C3	H11	109.516	H6	C1	H7	105.690
H8	C2	H9	105.782	H10	C3	H11	105.782
H12	C4	H14	107.483	H12	C4	H15	107.483
H13	C5	H16	107.483	H13	C5	H17	107.483
H14	C4	H15	107.349	H16	C5	H17	107.349

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.418
2	C	-0.428
3	C	-0.428
4	C	-0.649
5	C	-0.649
6	H	0.209
7	H	0.209
8	H	0.212
9	H	0.212
10	H	0.212
11	H	0.212
12	H	0.220
13	H	0.220
14	H	0.216
15	H	0.216
16	H	0.216
17	H	0.216

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	-0.077	0.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.440	0.000	0.000
y	0.000	-36.000	0.000
z	0.000	0.000	-35.500

Traceless
	x	y	z
x	1.310	0.000	0.000
y	0.000	-1.031	0.000
z	0.000	0.000	-0.279

Polar
3z²-r²	-0.559
x²-y²	1.561
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	201.138
(<r²>)^1/2	14.182

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)