CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-196.709100
Energy at 298.15K	-196.721877
HF Energy	-196.267949
Nuclear repulsion energy	181.701027

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3000	67.48
2	A₁	3022	2911	96.53
3	A₁	3013	2901	43.56
4	A₁	3006	2895	3.96
5	A₁	1547	1490	11.72
6	A₁	1535	1479	0.39
7	A₁	1527	1471	0.00
8	A₁	1455	1402	6.45
9	A₁	1416	1364	0.32
10	A₁	1183	1139	2.33
11	A₁	1054	1015	0.60
12	A₁	879	846	1.81
13	A₁	393	379	0.00
14	A₁	176	170	0.05
15	A₂	3114	2999	0.00
16	A₂	3068	2955	0.00
17	A₂	1542	1485	0.00
18	A₂	1342	1292	0.00
19	A₂	1295	1247	0.00
20	A₂	1022	984	0.00
21	A₂	794	765	0.00
22	A₂	237	228	0.00
23	A₂	97	93	0.00
24	B₁	3116	3001	172.67
25	B₁	3083	2970	51.61
26	B₁	3051	2939	0.51
27	B₁	1540	1483	17.40
28	B₁	1345	1295	0.80
29	B₁	1259	1213	0.11
30	B₁	901	868	1.67
31	B₁	753	725	5.96
32	B₁	225	216	0.00
33	B₁	106	102	0.00
34	B₂	3115	3000	41.16
35	B₂	3017	2905	4.03
36	B₂	3011	2900	54.75
37	B₂	1543	1486	3.47
38	B₂	1525	1469	0.44
39	B₂	1458	1404	4.60
40	B₂	1426	1373	2.41
41	B₂	1337	1288	0.12
42	B₂	1099	1059	2.96
43	B₂	1048	1009	3.32
44	B₂	928	894	3.54
45	B₂	394	379	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35554.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34242.7 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/LANL2DZ

A	B	C
0.54888	0.06244	0.05923

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.302	-0.538
C3	0.000	-1.302	-0.538
C4	0.000	2.597	0.334
C5	0.000	-2.597	0.334
H6	0.893	0.000	0.982
H7	-0.893	0.000	0.982
H8	0.892	1.299	-1.197
H9	-0.892	1.299	-1.197
H10	-0.892	-1.299	-1.197
H11	0.892	-1.299	-1.197
H12	0.000	3.505	-0.296
H13	0.000	-3.505	-0.296
H14	-0.895	2.628	0.983
H15	0.895	2.628	0.983
H16	0.895	-2.628	0.983
H17	-0.895	-2.628	0.983

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5605	1.5605	2.5969	2.5969	1.1107	1.1107	2.1885	2.1885	2.1885	2.1885	3.5592	3.5592	2.8538	2.8538	2.8538	2.8538
C2	1.5605		2.6042	1.5611	3.9953	2.1920	2.1920	1.1091	1.1091	2.8273	2.8273	2.2163	4.8134	2.2076	2.2076	4.3082	4.3082
C3	1.5605	2.6042		3.9953	1.5611	2.1920	2.1920	2.8273	2.8273	1.1091	1.1091	4.8134	2.2163	4.3082	4.3082	2.2076	2.2076
C4	2.5969	1.5611	3.9953		5.1937	2.8215	2.8215	2.1969	2.1969	4.2796	4.2796	1.1056	6.1345	1.1061	1.1061	5.3404	5.3404
C5	2.5969	3.9953	1.5611	5.1937		2.8215	2.8215	4.2796	4.2796	2.1969	2.1969	6.1345	1.1056	5.3404	5.3404	1.1061	1.1061
H6	1.1107	2.1920	2.1920	2.8215	2.8215		1.7858	2.5372	3.1021	3.1021	2.5372	3.8365	3.8365	3.1784	2.6278	2.6278	3.1784
H7	1.1107	2.1920	2.1920	2.8215	2.8215	1.7858		3.1021	2.5372	2.5372	3.1021	3.8365	3.8365	2.6278	3.1784	3.1784	2.6278
H8	2.1885	1.1091	2.8273	2.1969	4.2796	2.5372	3.1021		1.7839	3.1507	2.5971	2.5449	4.9682	3.1170	2.5539	4.4913	4.8337
H9	2.1885	1.1091	2.8273	2.1969	4.2796	3.1021	2.5372	1.7839		2.5971	3.1507	2.5449	4.9682	2.5539	3.1170	4.8337	4.4913
H10	2.1885	2.8273	1.1091	4.2796	2.1969	3.1021	2.5372	3.1507	2.5971		1.7839	4.9682	2.5449	4.4913	4.8337	3.1170	2.5539
H11	2.1885	2.8273	1.1091	4.2796	2.1969	2.5372	3.1021	2.5971	3.1507	1.7839		4.9682	2.5449	4.8337	4.4913	2.5539	3.1170
H12	3.5592	2.2163	4.8134	1.1056	6.1345	3.8365	3.8365	2.5449	2.5449	4.9682	4.9682		7.0103	1.7911	1.7911	6.3287	6.3287
H13	3.5592	4.8134	2.2163	6.1345	1.1056	3.8365	3.8365	4.9682	4.9682	2.5449	2.5449	7.0103		6.3287	6.3287	1.7911	1.7911
H14	2.8538	2.2076	4.3082	1.1061	5.3404	3.1784	2.6278	3.1170	2.5539	4.4913	4.8337	1.7911	6.3287		1.7900	5.5521	5.2557
H15	2.8538	2.2076	4.3082	1.1061	5.3404	2.6278	3.1784	2.5539	3.1170	4.8337	4.4913	1.7911	6.3287	1.7900		5.2557	5.5521
H16	2.8538	4.3082	2.2076	5.3404	1.1061	2.6278	3.1784	4.4913	4.8337	3.1170	2.5539	6.3287	1.7911	5.5521	5.2557		1.7900
H17	2.8538	4.3082	2.2076	5.3404	1.1061	3.1784	2.6278	4.8337	4.4913	2.5539	3.1170	6.3287	1.7911	5.2557	5.5521	1.7900

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.587	C1	C2	H8	108.956
C1	C2	H9	108.956	C1	C3	C5	112.587
C1	C3	H10	108.956	C1	C3	H11	108.956
C2	C1	C3	113.111	C2	C1	H6	109.134
C2	C1	H7	109.134	C2	C4	H12	111.273
C2	C4	H14	110.563	C2	C4	H15	110.563
C3	C1	H6	109.134	C3	C1	H7	109.134
C3	C5	H13	111.273	C3	C5	H16	110.563
C3	C5	H17	110.563	C4	C2	H8	109.556
C4	C2	H9	109.556	C5	C3	H10	109.556
C5	C3	H11	109.556	H6	C1	H7	107.011
H8	C2	H9	107.074	H10	C3	H11	107.074
H12	C4	H14	108.157	H12	C4	H15	108.157
H13	C5	H16	108.157	H13	C5	H17	108.157
H14	C4	H15	108.017	H16	C5	H17	108.017

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)