CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-197.515226
Energy at 298.15K	-197.528087
HF Energy	-197.515226
Nuclear repulsion energy	184.964941

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	2991	43.47
2	A₁	3066	2914	30.61
3	A₁	3058	2906	73.86
4	A₁	3040	2888	6.13
5	A₁	1540	1463	7.49
6	A₁	1524	1448	0.12
7	A₁	1513	1438	0.00
8	A₁	1441	1369	3.64
9	A₁	1386	1317	0.01
10	A₁	1182	1123	1.21
11	A₁	1080	1026	0.62
12	A₁	890	846	1.57
13	A₁	403	383	0.01
14	A₁	177	168	0.02
15	A₂	3141	2985	0.00
16	A₂	3088	2935	0.00
17	A₂	1527	1451	0.00
18	A₂	1349	1282	0.00
19	A₂	1282	1218	0.00
20	A₂	1004	954	0.00
21	A₂	772	733	0.00
22	A₂	252	240	0.00
23	A₂	114	109	0.00
24	B₁	3142	2986	105.58
25	B₁	3104	2950	49.97
26	B₁	3069	2917	0.38
27	B₁	1526	1450	15.51
28	B₁	1343	1277	0.60
29	B₁	1221	1161	0.18
30	B₁	875	832	1.88
31	B₁	739	703	5.36
32	B₁	244	232	0.00
33	B₁	118	112	0.00
34	B₂	3147	2991	28.73
35	B₂	3065	2913	41.50
36	B₂	3051	2900	0.04
37	B₂	1534	1458	1.83
38	B₂	1515	1439	0.82
39	B₂	1436	1365	3.42
40	B₂	1431	1360	0.51
41	B₂	1301	1237	2.63
42	B₂	1106	1051	0.67
43	B₂	1062	1009	2.79
44	B₂	950	903	3.57
45	B₂	395	376	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35675.1 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33902.0 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 PBE1PBE/6-31G*

A	B	C
0.56968	0.06492	0.06161

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.276	-0.522
C3	0.000	-1.276	-0.522
C4	0.000	2.544	0.323
C5	0.000	-2.544	0.323
H6	0.878	0.000	0.977
H7	-0.878	0.000	0.977
H8	0.878	1.275	-1.184
H9	-0.878	1.275	-1.184
H10	-0.878	-1.275	-1.184
H11	0.878	-1.275	-1.184
H12	0.000	3.445	-0.300
H13	0.000	-3.445	-0.300
H14	-0.884	2.587	0.971
H15	0.884	2.587	0.971
H16	0.884	-2.587	0.971
H17	-0.884	-2.587	0.971

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5255	1.5255	2.5439	2.5439	1.1003	1.1003	2.1534	2.1534	2.1534	2.1534	3.4988	3.4988	2.8116	2.8116	2.8116	2.8116
C2	1.5255		2.5524	1.5237	3.9125	2.1555	2.1555	1.0991	1.0991	2.7776	2.7776	2.1797	4.7260	2.1744	2.1744	4.2348	4.2348
C3	1.5255	2.5524		3.9125	1.5237	2.1555	2.1555	2.7776	2.7776	1.0991	1.0991	4.7260	2.1797	4.2348	4.2348	2.1744	2.1744
C4	2.5439	1.5237	3.9125		5.0877	2.7693	2.7693	2.1570	2.1570	4.1980	4.1980	1.0955	6.0208	1.0966	1.0966	5.2464	5.2464
C5	2.5439	3.9125	1.5237	5.0877		2.7693	2.7693	4.1980	4.1980	2.1570	2.1570	6.0208	1.0955	5.2464	5.2464	1.0966	1.0966
H6	1.1003	2.1555	2.1555	2.7693	2.7693		1.7561	2.5086	3.0619	3.0619	2.5086	3.7771	3.7771	3.1300	2.5869	2.5869	3.1300
H7	1.1003	2.1555	2.1555	2.7693	2.7693	1.7561		3.0619	2.5086	2.5086	3.0619	3.7771	3.7771	2.5869	3.1300	3.1300	2.5869
H8	2.1534	1.0991	2.7776	2.1570	4.1980	2.5086	3.0619		1.7552	3.0952	2.5494	2.5018	4.8808	3.0769	2.5226	4.4219	4.7599
H9	2.1534	1.0991	2.7776	2.1570	4.1980	3.0619	2.5086	1.7552		2.5494	3.0952	2.5018	4.8808	2.5226	3.0769	4.7599	4.4219
H10	2.1534	2.7776	1.0991	4.1980	2.1570	3.0619	2.5086	3.0952	2.5494		1.7552	4.8808	2.5018	4.4219	4.7599	3.0769	2.5226
H11	2.1534	2.7776	1.0991	4.1980	2.1570	2.5086	3.0619	2.5494	3.0952	1.7552		4.8808	2.5018	4.7599	4.4219	2.5226	3.0769
H12	3.4988	2.1797	4.7260	1.0955	6.0208	3.7771	3.7771	2.5018	2.5018	4.8808	4.8808		6.8891	1.7699	1.7699	6.2269	6.2269
H13	3.4988	4.7260	2.1797	6.0208	1.0955	3.7771	3.7771	4.8808	4.8808	2.5018	2.5018	6.8891		6.2269	6.2269	1.7699	1.7699
H14	2.8116	2.1744	4.2348	1.0966	5.2464	3.1300	2.5869	3.0769	2.5226	4.4219	4.7599	1.7699	6.2269		1.7682	5.4675	5.1737
H15	2.8116	2.1744	4.2348	1.0966	5.2464	2.5869	3.1300	2.5226	3.0769	4.7599	4.4219	1.7699	6.2269	1.7682		5.1737	5.4675
H16	2.8116	4.2348	2.1744	5.2464	1.0966	2.5869	3.1300	4.4219	4.7599	3.0769	2.5226	6.2269	1.7699	5.4675	5.1737		1.7682
H17	2.8116	4.2348	2.1744	5.2464	1.0966	3.1300	2.5869	4.7599	4.4219	2.5226	3.0769	6.2269	1.7699	5.1737	5.4675	1.7682

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.079	C1	C2	H8	109.188
C1	C2	H9	109.188	C1	C3	C5	113.079
C1	C3	H10	109.188	C1	C3	H11	109.188
C2	C1	C3	113.561	C2	C1	H6	109.279
C2	C1	H7	109.279	C2	C4	H12	111.603
C2	C4	H14	111.110	C2	C4	H15	111.110
C3	C1	H6	109.279	C3	C1	H7	109.279
C3	C5	H13	111.603	C3	C5	H16	111.110
C3	C5	H17	111.110	C4	C2	H8	109.583
C4	C2	H9	109.583	C5	C3	H10	109.583
C5	C3	H11	109.583	H6	C1	H7	105.878
H8	C2	H9	105.973	H10	C3	H11	105.973
H12	C4	H14	107.686	H12	C4	H15	107.686
H13	C5	H16	107.686	H13	C5	H17	107.686
H14	C4	H15	107.455	H16	C5	H17	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.304
2	C	-0.316
3	C	-0.316
4	C	-0.520
5	C	-0.520
6	H	0.157
7	H	0.157
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.171
13	H	0.171
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.169

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	-0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.036	0.000	0.000
y	0.000	-35.271	0.000
z	0.000	0.000	-34.819

Traceless
	x	y	z
x	1.008	0.000	0.000
y	0.000	-0.843	0.000
z	0.000	0.000	-0.165

Polar
3z²-r²	-0.330
x²-y²	1.234
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	7.355	0.000	0.000
y	0.000	9.384	0.000
z	0.000	0.000	7.554

<r²> (average value of r²) Å²

<r²>	200.203
(<r²>)^1/2	14.149

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)