CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-197.484868
Energy at 298.15K	-197.497559
Nuclear repulsion energy	183.852391

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	3020	39.26
2	A₁	2971	2940	33.06
3	A₁	2961	2930	68.40
4	A₁	2942	2911	4.54
5	A₁	1464	1449	4.22
6	A₁	1447	1432	0.14
7	A₁	1432	1417	0.00
8	A₁	1360	1346	2.00
9	A₁	1319	1305	0.17
10	A₁	1130	1118	0.98
11	A₁	1036	1025	0.48
12	A₁	851	843	1.30
13	A₁	389	385	0.01
14	A₁	169	167	0.03
15	A₂	3045	3013	0.00
16	A₂	2990	2959	0.00
17	A₂	1450	1435	0.00
18	A₂	1289	1276	0.00
19	A₂	1225	1213	0.00
20	A₂	960	950	0.00
21	A₂	742	734	0.00
22	A₂	243	241	0.00
23	A₂	116	115	0.00
24	B₁	3046	3014	92.02
25	B₁	3006	2975	47.69
26	B₁	2970	2940	0.29
27	B₁	1449	1434	11.37
28	B₁	1284	1271	0.49
29	B₁	1169	1157	0.15
30	B₁	838	830	1.55
31	B₁	713	706	5.02
32	B₁	237	235	0.00
33	B₁	115	114	0.01
34	B₂	3052	3020	26.19
35	B₂	2970	2940	41.51
36	B₂	2954	2924	0.01
37	B₂	1457	1442	1.06
38	B₂	1435	1420	0.71
39	B₂	1358	1344	0.01
40	B₂	1347	1333	2.43
41	B₂	1243	1230	6.08
42	B₂	1062	1051	0.48
43	B₂	1014	1003	1.28
44	B₂	912	903	2.86
45	B₂	380	376	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34295.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 33941.8 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(2df,p)

A	B	C
0.56315	0.06414	0.06086

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.284	-0.525
C3	0.000	-1.284	-0.525
C4	0.000	2.560	0.325
C5	0.000	-2.560	0.325
H6	0.883	0.000	0.984
H7	-0.883	0.000	0.984
H8	0.883	1.282	-1.191
H9	-0.883	1.282	-1.191
H10	-0.883	-1.282	-1.191
H11	0.883	-1.282	-1.191
H12	0.000	3.466	-0.302
H13	0.000	-3.466	-0.302
H14	-0.889	2.603	0.977
H15	0.889	2.603	0.977
H16	0.889	-2.603	0.977
H17	-0.889	-2.603	0.977

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5342	1.5342	2.5596	2.5596	1.1073	1.1073	2.1661	2.1661	2.1661	2.1661	3.5201	3.5201	2.8293	2.8293	2.8293	2.8293
C2	1.5342		2.5676	1.5329	3.9362	2.1685	2.1685	1.1061	1.1061	2.7939	2.7939	2.1930	4.7545	2.1877	2.1877	4.2607	4.2607
C3	1.5342	2.5676		3.9362	1.5329	2.1685	2.1685	2.7939	2.7939	1.1061	1.1061	4.7545	2.1930	4.2607	4.2607	2.1877	2.1877
C4	2.5596	1.5329	3.9362		5.1192	2.7865	2.7865	2.1705	2.1705	4.2232	4.2232	1.1021	6.0577	1.1033	1.1033	5.2792	5.2792
C5	2.5596	3.9362	1.5329	5.1192		2.7865	2.7865	4.2232	4.2232	2.1705	2.1705	6.0577	1.1021	5.2792	5.2792	1.1033	1.1033
H6	1.1073	2.1685	2.1685	2.7865	2.7865		1.7659	2.5244	3.0806	3.0806	2.5244	3.8004	3.8004	3.1492	2.6032	2.6032	3.1492
H7	1.1073	2.1685	2.1685	2.7865	2.7865	1.7659		3.0806	2.5244	2.5244	3.0806	3.8004	3.8004	2.6032	3.1492	3.1492	2.6032
H8	2.1661	1.1061	2.7939	2.1705	4.2232	2.5244	3.0806		1.7654	3.1128	2.5637	2.5174	4.9098	3.0961	2.5389	4.4490	4.7889
H9	2.1661	1.1061	2.7939	2.1705	4.2232	3.0806	2.5244	1.7654		2.5637	3.1128	2.5174	4.9098	2.5389	3.0961	4.7889	4.4490
H10	2.1661	2.7939	1.1061	4.2232	2.1705	3.0806	2.5244	3.1128	2.5637		1.7654	4.9098	2.5174	4.4490	4.7889	3.0961	2.5389
H11	2.1661	2.7939	1.1061	4.2232	2.1705	2.5244	3.0806	2.5637	3.1128	1.7654		4.9098	2.5174	4.7889	4.4490	2.5389	3.0961
H12	3.5201	2.1930	4.7545	1.1021	6.0577	3.8004	3.8004	2.5174	2.5174	4.9098	4.9098		6.9310	1.7807	1.7807	6.2655	6.2655
H13	3.5201	4.7545	2.1930	6.0577	1.1021	3.8004	3.8004	4.9098	4.9098	2.5174	2.5174	6.9310		6.2655	6.2655	1.7807	1.7807
H14	2.8293	2.1877	4.2607	1.1033	5.2792	3.1492	2.6032	3.0961	2.5389	4.4490	4.7889	1.7807	6.2655		1.7784	5.5017	5.2064
H15	2.8293	2.1877	4.2607	1.1033	5.2792	2.6032	3.1492	2.5389	3.0961	4.7889	4.4490	1.7807	6.2655	1.7784		5.2064	5.5017
H16	2.8293	4.2607	2.1877	5.2792	1.1033	2.6032	3.1492	4.4490	4.7889	3.0961	2.5389	6.2655	1.7807	5.5017	5.2064		1.7784
H17	2.8293	4.2607	2.1877	5.2792	1.1033	3.1492	2.6032	4.7889	4.4490	2.5389	3.0961	6.2655	1.7807	5.2064	5.5017	1.7784

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.135	C1	C2	H8	109.176
C1	C2	H9	109.176	C1	C3	C5	113.135
C1	C3	H10	109.176	C1	C3	H11	109.176
C2	C1	C3	113.604	C2	C1	H6	109.294
C2	C1	H7	109.294	C2	C4	H12	111.620
C2	C4	H14	111.120	C2	C4	H15	111.120
C3	C1	H6	109.294	C3	C1	H7	109.294
C3	C5	H13	111.620	C3	C5	H16	111.120
C3	C5	H17	111.120	C4	C2	H8	109.603
C4	C2	H9	109.603	C5	C3	H10	109.603
C5	C3	H11	109.603	H6	C1	H7	105.764
H8	C2	H9	105.892	H10	C3	H11	105.892
H12	C4	H14	107.691	H12	C4	H15	107.691
H13	C5	H16	107.691	H13	C5	H17	107.691
H14	C4	H15	107.404	H16	C5	H17	107.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.161
2	C	-0.188
3	C	-0.188
4	C	-0.412
5	C	-0.412
6	H	0.101
7	H	0.101
8	H	0.105
9	H	0.105
10	H	0.105
11	H	0.105
12	H	0.122
13	H	0.122
14	H	0.124
15	H	0.124
16	H	0.124
17	H	0.124

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	-0.059	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.048	0.000	0.000
y	0.000	-35.410	0.000
z	0.000	0.000	-34.847

Traceless
	x	y	z
x	1.081	0.000	0.000
y	0.000	-0.962	0.000
z	0.000	0.000	-0.118

Polar
3z²-r²	-0.237
x²-y²	1.362
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	7.689	0.000	0.000
y	0.000	10.295	0.000
z	0.000	0.000	8.014

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: PBEPBE/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)