CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-197.156205
Energy at 298.15K	-197.169082
HF Energy	-196.383217
Nuclear repulsion energy	184.872004

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3003	40.98
2	A₁	3069	2916	79.75
3	A₁	3068	2915	15.60
4	A₁	3048	2897	8.35
5	A₁	1530	1454	7.84
6	A₁	1516	1441	0.00
7	A₁	1503	1428	0.02
8	A₁	1429	1358	3.92
9	A₁	1377	1309	0.07
10	A₁	1182	1124	0.73
11	A₁	1080	1026	0.77
12	A₁	891	847	0.82
13	A₁	403	382	0.00
14	A₁	176	167	0.00
15	A₂	3157	2999	0.00
16	A₂	3110	2955	0.00
17	A₂	1521	1446	0.00
18	A₂	1342	1275	0.00
19	A₂	1283	1219	0.00
20	A₂	999	950	0.00
21	A₂	776	737	0.00
22	A₂	256	243	0.00
23	A₂	95	91	0.00
24	B₁	3158	3000	100.41
25	B₁	3123	2968	42.72
26	B₁	3090	2936	1.03
27	B₁	1520	1445	14.56
28	B₁	1340	1273	0.93
29	B₁	1226	1165	0.03
30	B₁	877	833	0.85
31	B₁	741	704	2.59
32	B₁	244	232	0.00
33	B₁	113	107	0.00
34	B₂	3160	3002	26.82
35	B₂	3068	2915	40.36
36	B₂	3063	2911	0.02
37	B₂	1526	1450	1.85
38	B₂	1507	1432	0.47
39	B₂	1426	1355	2.95
40	B₂	1422	1351	0.31
41	B₂	1292	1227	1.92
42	B₂	1111	1055	0.43
43	B₂	1061	1008	1.22
44	B₂	950	902	2.38
45	B₂	397	377	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35691.2 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 33913.8 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 MP2/6-311G**

A	B	C
0.56638	0.06490	0.06156

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.312
C2	0.000	1.278	-0.527
C3	0.000	-1.278	-0.527
C4	0.000	2.545	0.328
C5	0.000	-2.545	0.328
H6	0.880	0.000	0.970
H7	-0.880	0.000	0.970
H8	0.880	1.274	-1.183
H9	-0.880	1.274	-1.183
H10	-0.880	-1.274	-1.183
H11	0.880	-1.274	-1.183
H12	0.000	3.447	-0.291
H13	0.000	-3.447	-0.291
H14	-0.885	2.577	0.972
H15	0.885	2.577	0.972
H16	0.885	-2.577	0.972
H17	-0.885	-2.577	0.972

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5286	1.5286	2.5453	2.5453	1.0988	1.0988	2.1523	2.1523	2.1523	2.1523	3.4996	3.4996	2.8031	2.8031	2.8031	2.8031
C2	1.5286		2.5555	1.5289	3.9174	2.1558	2.1558	1.0973	1.0973	2.7780	2.7780	2.1823	4.7309	2.1719	2.1719	4.2292	4.2292
C3	1.5286	2.5555		3.9174	1.5289	2.1558	2.1558	2.7780	2.7780	1.0973	1.0973	4.7309	2.1823	4.2292	4.2292	2.1719	2.1719
C4	2.5453	1.5289	3.9174		5.0905	2.7686	2.7686	2.1613	2.1613	4.2007	4.2007	1.0940	6.0244	1.0948	1.0948	5.2375	5.2375
C5	2.5453	3.9174	1.5289	5.0905		2.7686	2.7686	4.2007	4.2007	2.1613	2.1613	6.0244	1.0940	5.2375	5.2375	1.0948	1.0948
H6	1.0988	2.1558	2.1558	2.7686	2.7686		1.7607	2.5013	3.0585	3.0585	2.5013	3.7747	3.7747	3.1232	2.5766	2.5766	3.1232
H7	1.0988	2.1558	2.1558	2.7686	2.7686	1.7607		3.0585	2.5013	2.5013	3.0585	3.7747	3.7747	2.5766	3.1232	3.1232	2.5766
H8	2.1523	1.0973	2.7780	2.1613	4.2007	2.5013	3.0585		1.7596	3.0972	2.5488	2.5080	4.8850	3.0744	2.5176	4.4128	4.7526
H9	2.1523	1.0973	2.7780	2.1613	4.2007	3.0585	2.5013	1.7596		2.5488	3.0972	2.5080	4.8850	2.5176	3.0744	4.7526	4.4128
H10	2.1523	2.7780	1.0973	4.2007	2.1613	3.0585	2.5013	3.0972	2.5488		1.7596	4.8850	2.5080	4.4128	4.7526	3.0744	2.5176
H11	2.1523	2.7780	1.0973	4.2007	2.1613	2.5013	3.0585	2.5488	3.0972	1.7596		4.8850	2.5080	4.7526	4.4128	2.5176	3.0744
H12	3.4996	2.1823	4.7309	1.0940	6.0244	3.7747	3.7747	2.5080	2.5080	4.8850	4.8850		6.8945	1.7710	1.7710	6.2181	6.2181
H13	3.4996	4.7309	2.1823	6.0244	1.0940	3.7747	3.7747	4.8850	4.8850	2.5080	2.5080	6.8945		6.2181	6.2181	1.7710	1.7710
H14	2.8031	2.1719	4.2292	1.0948	5.2375	3.1232	2.5766	3.0744	2.5176	4.4128	4.7526	1.7710	6.2181		1.7696	5.4486	5.1532
H15	2.8031	2.1719	4.2292	1.0948	5.2375	2.5766	3.1232	2.5176	3.0744	4.7526	4.4128	1.7710	6.2181	1.7696		5.1532	5.4486
H16	2.8031	4.2292	2.1719	5.2375	1.0948	2.5766	3.1232	4.4128	4.7526	3.0744	2.5176	6.2181	1.7710	5.4486	5.1532		1.7696
H17	2.8031	4.2292	2.1719	5.2375	1.0948	3.1232	2.5766	4.7526	4.4128	2.5176	3.0744	6.2181	1.7710	5.1532	5.4486	1.7696

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.707	C1	C2	H8	108.994
C1	C2	H9	108.994	C1	C3	C5	112.707
C1	C3	H10	108.994	C1	C3	H11	108.994
C2	C1	C3	113.416	C2	C1	H6	109.177
C2	C1	H7	109.177	C2	C4	H12	111.535
C2	C4	H14	110.652	C2	C4	H15	110.652
C3	C1	H6	109.177	C3	C1	H7	109.177
C3	C5	H13	111.535	C3	C5	H16	110.652
C3	C5	H17	110.652	C4	C2	H8	109.673
C4	C2	H9	109.673	C5	C3	H10	109.673
C5	C3	H11	109.673	H6	C1	H7	106.485
H8	C2	H9	106.610	H10	C3	H11	106.610
H12	C4	H14	108.016	H12	C4	H15	108.016
H13	C5	H16	108.016	H13	C5	H17	108.016
H14	C4	H15	107.835	H16	C5	H17	107.835

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)