CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-197.122089
Energy at 298.15K	-197.135044
HF Energy	-196.352644
Nuclear repulsion energy	185.445773

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3015	42.16
2	A₁	3113	2924	19.85
3	A₁	3109	2920	84.56
4	A₁	3089	2901	10.53
5	A₁	1556	1461	8.47
6	A₁	1542	1449	0.06
7	A₁	1531	1438	0.02
8	A₁	1459	1370	4.18
9	A₁	1403	1317	0.14
10	A₁	1198	1125	0.60
11	A₁	1090	1024	0.91
12	A₁	902	847	0.68
13	A₁	409	384	0.00
14	A₁	181	170	0.00
15	A₂	3207	3012	0.00
16	A₂	3156	2964	0.00
17	A₂	1547	1453	0.00
18	A₂	1355	1273	0.00
19	A₂	1300	1221	0.00
20	A₂	1014	952	0.00
21	A₂	785	737	0.00
22	A₂	262	246	0.00
23	A₂	105	99	0.00
24	B₁	3208	3013	95.33
25	B₁	3168	2976	54.46
26	B₁	3135	2945	1.20
27	B₁	1546	1452	15.93
28	B₁	1354	1272	1.37
29	B₁	1245	1170	0.00
30	B₁	888	834	0.65
31	B₁	747	701	2.22
32	B₁	251	235	0.00
33	B₁	117	110	0.00
34	B₂	3210	3015	27.65
35	B₂	3112	2923	46.76
36	B₂	3104	2915	0.04
37	B₂	1550	1456	2.51
38	B₂	1534	1441	0.71
39	B₂	1455	1367	2.40
40	B₂	1445	1358	1.26
41	B₂	1317	1237	1.60
42	B₂	1122	1054	0.52
43	B₂	1074	1009	1.24
44	B₂	959	901	2.39
45	B₂	405	381	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36234.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 34031.6 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=FULL/6-31+G**

A	B	C
0.57133	0.06520	0.06186

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.311
C2	0.000	1.275	-0.524
C3	0.000	-1.275	-0.524
C4	0.000	2.539	0.326
C5	0.000	-2.539	0.326
H6	0.876	0.000	0.967
H7	-0.876	0.000	0.967
H8	0.876	1.273	-1.178
H9	-0.876	1.273	-1.178
H10	-0.876	-1.273	-1.178
H11	0.876	-1.273	-1.178
H12	0.000	3.436	-0.291
H13	0.000	-3.436	-0.291
H14	-0.881	2.573	0.968
H15	0.881	2.573	0.968
H16	0.881	-2.573	0.968
H17	-0.881	-2.573	0.968

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5241	1.5241	2.5393	2.5393	1.0944	1.0944	2.1457	2.1457	2.1457	2.1457	3.4888	3.4888	2.7980	2.7980	2.7980	2.7980
C2	1.5241		2.5495	1.5241	3.9077	2.1485	2.1485	1.0929	1.0929	2.7719	2.7719	2.1743	4.7170	2.1653	2.1653	4.2201	4.2201
C3	1.5241	2.5495		3.9077	1.5241	2.1485	2.1485	2.7719	2.7719	1.0929	1.0929	4.7170	2.1743	4.2201	4.2201	2.1653	2.1653
C4	2.5393	1.5241	3.9077		5.0785	2.7615	2.7615	2.1530	2.1530	4.1906	4.1906	1.0892	6.0076	1.0899	1.0899	5.2273	5.2273
C5	2.5393	3.9077	1.5241	5.0785		2.7615	2.7615	4.1906	4.1906	2.1530	2.1530	6.0076	1.0892	5.2273	5.2273	1.0899	1.0899
H6	1.0944	2.1485	2.1485	2.7615	2.7615		1.7528	2.4939	3.0478	3.0478	2.4939	3.7629	3.7629	3.1159	2.5733	2.5733	3.1159
H7	1.0944	2.1485	2.1485	2.7615	2.7615	1.7528		3.0478	2.4939	2.4939	3.0478	3.7629	3.7629	2.5733	3.1159	3.1159	2.5733
H8	2.1457	1.0929	2.7719	2.1530	4.1906	2.4939	3.0478		1.7514	3.0895	2.5452	2.4973	4.8712	3.0630	2.5094	4.4041	4.7414
H9	2.1457	1.0929	2.7719	2.1530	4.1906	3.0478	2.4939	1.7514		2.5452	3.0895	2.4973	4.8712	2.5094	3.0630	4.7414	4.4041
H10	2.1457	2.7719	1.0929	4.1906	2.1530	3.0478	2.4939	3.0895	2.5452		1.7514	4.8712	2.4973	4.4041	4.7414	3.0630	2.5094
H11	2.1457	2.7719	1.0929	4.1906	2.1530	2.4939	3.0478	2.5452	3.0895	1.7514		4.8712	2.4973	4.7414	4.4041	2.5094	3.0630
H12	3.4888	2.1743	4.7170	1.0892	6.0076	3.7629	3.7629	2.4973	2.4973	4.8712	4.8712		6.8730	1.7622	1.7622	6.2031	6.2031
H13	3.4888	4.7170	2.1743	6.0076	1.0892	3.7629	3.7629	4.8712	4.8712	2.4973	2.4973	6.8730		6.2031	6.2031	1.7622	1.7622
H14	2.7980	2.1653	4.2201	1.0899	5.2273	3.1159	2.5733	3.0630	2.5094	4.4041	4.7414	1.7622	6.2031		1.7612	5.4396	5.1466
H15	2.7980	2.1653	4.2201	1.0899	5.2273	2.5733	3.1159	2.5094	3.0630	4.7414	4.4041	1.7622	6.2031	1.7612		5.1466	5.4396
H16	2.7980	4.2201	2.1653	5.2273	1.0899	2.5733	3.1159	4.4041	4.7414	3.0630	2.5094	6.2031	1.7622	5.4396	5.1466		1.7612
H17	2.7980	4.2201	2.1653	5.2273	1.0899	3.1159	2.5733	4.7414	4.4041	2.5094	3.0630	6.2031	1.7622	5.1466	5.4396	1.7612

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.825	C1	C2	H8	109.043
C1	C2	H9	109.043	C1	C3	C5	112.825
C1	C3	H10	109.043	C1	C3	H11	109.043
C2	C1	C3	113.519	C2	C1	H6	109.167
C2	C1	H7	109.167	C2	C4	H12	111.527
C2	C4	H14	110.759	C2	C4	H15	110.759
C3	C1	H6	109.167	C3	C1	H7	109.167
C3	C5	H13	111.527	C3	C5	H16	110.759
C3	C5	H17	110.759	C4	C2	H8	109.611
C4	C2	H9	109.611	C5	C3	H10	109.611
C5	C3	H11	109.611	H6	C1	H7	106.407
H8	C2	H9	106.508	H10	C3	H11	106.508
H12	C4	H14	107.932	H12	C4	H15	107.932
H13	C5	H16	107.932	H13	C5	H17	107.932
H14	C4	H15	107.787	H16	C5	H17	107.787

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)