CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-197.467458
Energy at 298.15K	-197.480156
HF Energy	-197.467458
Nuclear repulsion energy	183.676193

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3005	44.98
2	A₁	2978	2929	31.01
3	A₁	2964	2915	78.77
4	A₁	2945	2896	6.37
5	A₁	1495	1470	5.66
6	A₁	1478	1454	0.07
7	A₁	1465	1440	0.00
8	A₁	1391	1368	2.68
9	A₁	1338	1316	0.09
10	A₁	1142	1123	1.21
11	A₁	1042	1025	0.60
12	A₁	861	847	1.54
13	A₁	390	384	0.01
14	A₁	172	169	0.03
15	A₂	3048	2998	0.00
16	A₂	2992	2942	0.00
17	A₂	1482	1458	0.00
18	A₂	1304	1282	0.00
19	A₂	1240	1220	0.00
20	A₂	972	956	0.00
21	A₂	749	737	0.00
22	A₂	250	245	0.00
23	A₂	109	107	0.00
24	B₁	3049	2999	105.32
25	B₁	3008	2958	56.44
26	B₁	2972	2923	0.36
27	B₁	1482	1457	13.93
28	B₁	1299	1277	0.55
29	B₁	1181	1162	0.20
30	B₁	847	833	1.98
31	B₁	720	708	5.57
32	B₁	243	239	0.00
33	B₁	111	109	0.00
34	B₂	3055	3005	29.97
35	B₂	2977	2928	44.12
36	B₂	2957	2908	0.00
37	B₂	1489	1464	1.69
38	B₂	1467	1443	0.75
39	B₂	1388	1365	0.80
40	B₂	1373	1350	2.32
41	B₂	1259	1238	4.94
42	B₂	1067	1049	0.76
43	B₂	1025	1008	2.58
44	B₂	919	904	3.23
45	B₂	385	378	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34566.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33996.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.56320	0.06398	0.06073

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

Geometric Data calculated at PBEPBEultrafine/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	2.563	0.324
C5	0.000	-2.563	0.324
H6	0.884	0.000	0.985
H7	-0.884	0.000	0.985
H8	0.884	1.284	-1.191
H9	-0.884	1.284	-1.191
H10	-0.884	-1.284	-1.191
H11	0.884	-1.284	-1.191
H12	0.000	3.469	-0.306
H13	0.000	-3.469	-0.306
H14	-0.890	2.608	0.977
H15	0.890	2.608	0.977
H16	0.890	-2.608	0.977
H17	-0.890	-2.608	0.977

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5353	1.5353	2.5626	2.5626	1.1089	1.1089	2.1680	2.1680	2.1680	2.1680	3.5241	3.5241	2.8342	2.8342	2.8342	2.8342
C2	1.5353		2.5707	1.5330	3.9402	2.1702	2.1702	1.1077	1.1077	2.7976	2.7976	2.1943	4.7592	2.1896	2.1896	4.2666	4.2666
C3	1.5353	2.5707		3.9402	1.5330	2.1702	2.1702	2.7976	2.7976	1.1077	1.1077	4.7592	2.1943	4.2666	4.2666	2.1896	2.1896
C4	2.5626	1.5330	3.9402		5.1251	2.7902	2.7902	2.1711	2.1711	4.2274	4.2274	1.1037	6.0642	1.1048	1.1048	5.2873	5.2873
C5	2.5626	3.9402	1.5330	5.1251		2.7902	2.7902	4.2274	4.2274	2.1711	2.1711	6.0642	1.1037	5.2873	5.2873	1.1048	1.1048
H6	1.1089	2.1702	2.1702	2.7902	2.7902		1.7690	2.5263	3.0838	3.0838	2.5263	3.8053	3.8053	3.1548	2.6082	2.6082	3.1548
H7	1.1089	2.1702	2.1702	2.7902	2.7902	1.7690		3.0838	2.5263	2.5263	3.0838	3.8053	3.8053	2.6082	3.1548	3.1548	2.6082
H8	2.1680	1.1077	2.7976	2.1711	4.2274	2.5263	3.0838		1.7679	3.1170	2.5671	2.5182	4.9144	3.0989	2.5407	4.4549	4.7953
H9	2.1680	1.1077	2.7976	2.1711	4.2274	3.0838	2.5263	1.7679		2.5671	3.1170	2.5182	4.9144	2.5407	3.0989	4.7953	4.4549
H10	2.1680	2.7976	1.1077	4.2274	2.1711	3.0838	2.5263	3.1170	2.5671		1.7679	4.9144	2.5182	4.4549	4.7953	3.0989	2.5407
H11	2.1680	2.7976	1.1077	4.2274	2.1711	2.5263	3.0838	2.5671	3.1170	1.7679		4.9144	2.5182	4.7953	4.4549	2.5407	3.0989
H12	3.5241	2.1943	4.7592	1.1037	6.0642	3.8053	3.8053	2.5182	2.5182	4.9144	4.9144		6.9377	1.7827	1.7827	6.2744	6.2744
H13	3.5241	4.7592	2.1943	6.0642	1.1037	3.8053	3.8053	4.9144	4.9144	2.5182	2.5182	6.9377		6.2744	6.2744	1.7827	1.7827
H14	2.8342	2.1896	4.2666	1.1048	5.2873	3.1548	2.6082	3.0989	2.5407	4.4549	4.7953	1.7827	6.2744		1.7807	5.5120	5.2164
H15	2.8342	2.1896	4.2666	1.1048	5.2873	2.6082	3.1548	2.5407	3.0989	4.7953	4.4549	1.7827	6.2744	1.7807		5.2164	5.5120
H16	2.8342	4.2666	2.1896	5.2873	1.1048	2.6082	3.1548	4.4549	4.7953	3.0989	2.5407	6.2744	1.7827	5.5120	5.2164		1.7807
H17	2.8342	4.2666	2.1896	5.2873	1.1048	3.1548	2.6082	4.7953	4.4549	2.5407	3.0989	6.2744	1.7827	5.2164	5.5120	1.7807

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.268	C1	C2	H8	109.159
C1	C2	H9	109.159	C1	C3	C5	113.268
C1	C3	H10	109.159	C1	C3	H11	109.159
C2	C1	C3	113.698	C2	C1	H6	109.260
C2	C1	H7	109.260	C2	C4	H12	111.621
C2	C4	H14	111.169	C2	C4	H15	111.169
C3	C1	H6	109.260	C3	C1	H7	109.260
C3	C5	H13	111.621	C3	C5	H16	111.169
C3	C5	H17	111.169	C4	C2	H8	109.553
C4	C2	H9	109.553	C5	C3	H10	109.553
C5	C3	H11	109.553	H6	C1	H7	105.802
H8	C2	H9	105.884	H10	C3	H11	105.884
H12	C4	H14	107.645	H12	C4	H15	107.645
H13	C5	H16	107.645	H13	C5	H17	107.645
H14	C4	H15	107.391	H16	C5	H17	107.391

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.267
2	C	-0.278
3	C	-0.278
4	C	-0.483
5	C	-0.483
6	H	0.140
7	H	0.140
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145
12	H	0.155
13	H	0.155
14	H	0.155
15	H	0.155
16	H	0.155
17	H	0.155

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	-0.052	0.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.184	0.000	0.000
y	0.000	-35.310	0.001
z	0.000	0.001	-34.913

Traceless
	x	y	z
x	0.927	0.000	0.000
y	0.000	-0.762	0.001
z	0.000	0.001	-0.166

Polar
3z²-r²	-0.331
x²-y²	1.126
xy	0.000
xz	0.000
yz	0.001

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

	x	y	z
x	7.519	0.000	0.000
y	0.000	9.831	-0.000
z	0.000	-0.000	7.759

<r²> (average value of r²) Å²

<r²>	202.862
(<r²>)^1/2	14.243

All results from a given calculation for C₅H₁₂ (Pentane)

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

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)