CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-197.115466
Energy at 298.15K	-197.128459
HF Energy	-196.351483
Nuclear repulsion energy	185.526811

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3011	39.28
2	A₁	3126	2921	23.39
3	A₁	3122	2917	63.36
4	A₁	3102	2899	7.99
5	A₁	1572	1469	4.19
6	A₁	1558	1455	0.01
7	A₁	1544	1443	0.01
8	A₁	1469	1373	2.52
9	A₁	1411	1319	0.11
10	A₁	1204	1125	0.73
11	A₁	1094	1023	0.61
12	A₁	906	847	0.88
13	A₁	409	382	0.00
14	A₁	182	170	0.01
15	A₂	3221	3010	0.00
16	A₂	3168	2960	0.00
17	A₂	1563	1461	0.00
18	A₂	1372	1282	0.00
19	A₂	1312	1226	0.00
20	A₂	1022	955	0.00
21	A₂	786	734	0.00
22	A₂	268	250	0.00
23	A₂	111	103	0.00
24	B₁	3222	3011	86.43
25	B₁	3181	2972	53.20
26	B₁	3149	2942	0.98
27	B₁	1562	1460	11.12
28	B₁	1369	1279	0.80
29	B₁	1255	1173	0.03
30	B₁	892	834	0.96
31	B₁	749	699	3.09
32	B₁	258	241	0.00
33	B₁	118	111	0.00
34	B₂	3223	3011	24.33
35	B₂	3126	2920	37.46
36	B₂	3116	2912	0.00
37	B₂	1568	1465	1.28
38	B₂	1547	1446	0.47
39	B₂	1465	1369	1.02
40	B₂	1456	1361	1.11
41	B₂	1325	1238	3.55
42	B₂	1124	1051	0.38
43	B₂	1080	1009	1.82
44	B₂	964	901	2.28
45	B₂	406	379	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36449.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 34058.2 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/6-31G**

A	B	C
0.57267	0.06523	0.06189

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.274	-0.523
C3	0.000	-1.274	-0.523
C4	0.000	2.539	0.325
C5	0.000	-2.539	0.325
H6	0.875	0.000	0.969
H7	-0.875	0.000	0.969
H8	0.874	1.272	-1.178
H9	-0.874	1.272	-1.178
H10	-0.874	-1.272	-1.178
H11	0.874	-1.272	-1.178
H12	0.000	3.435	-0.293
H13	0.000	-3.435	-0.293
H14	-0.880	2.575	0.966
H15	0.880	2.575	0.966
H16	0.880	-2.575	0.966
H17	-0.880	-2.575	0.966

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5237	1.5237	2.5391	2.5391	1.0935	1.0935	2.1455	2.1455	2.1455	2.1455	3.4879	3.4879	2.7981	2.7981	2.7981	2.7981
C2	1.5237		2.5478	1.5231	3.9061	2.1481	2.1481	1.0921	1.0921	2.7700	2.7700	2.1732	4.7144	2.1642	2.1642	4.2194	4.2194
C3	1.5237	2.5478		3.9061	1.5231	2.1481	2.1481	2.7700	2.7700	1.0921	1.0921	4.7144	2.1732	4.2194	4.2194	2.1642	2.1642
C4	2.5391	1.5231	3.9061		5.0781	2.7617	2.7617	2.1514	2.1514	4.1886	4.1886	1.0885	6.0058	1.0890	1.0890	5.2283	5.2283
C5	2.5391	3.9061	1.5231	5.0781		2.7617	2.7617	4.1886	4.1886	2.1514	2.1514	6.0058	1.0885	5.2283	5.2283	1.0890	1.0890
H6	1.0935	2.1481	2.1481	2.7617	2.7617		1.7498	2.4950	3.0470	3.0470	2.4950	3.7625	3.7625	3.1156	2.5747	2.5747	3.1156
H7	1.0935	2.1481	2.1481	2.7617	2.7617	1.7498		3.0470	2.4950	2.4950	3.0470	3.7625	3.7625	2.5747	3.1156	3.1156	2.5747
H8	2.1455	1.0921	2.7700	2.1514	4.1886	2.4950	3.0470		1.7483	3.0863	2.5434	2.4952	4.8681	3.0610	2.5088	4.4035	4.7399
H9	2.1455	1.0921	2.7700	2.1514	4.1886	3.0470	2.4950	1.7483		2.5434	3.0863	2.4952	4.8681	2.5088	3.0610	4.7399	4.4035
H10	2.1455	2.7700	1.0921	4.1886	2.1514	3.0470	2.4950	3.0863	2.5434		1.7483	4.8681	2.4952	4.4035	4.7399	3.0610	2.5088
H11	2.1455	2.7700	1.0921	4.1886	2.1514	2.4950	3.0470	2.5434	3.0863	1.7483		4.8681	2.4952	4.7399	4.4035	2.5088	3.0610
H12	3.4879	2.1732	4.7144	1.0885	6.0058	3.7625	3.7625	2.4952	2.4952	4.8681	4.8681		6.8697	1.7606	1.7606	6.2028	6.2028
H13	3.4879	4.7144	2.1732	6.0058	1.0885	3.7625	3.7625	4.8681	4.8681	2.4952	2.4952	6.8697		6.2028	6.2028	1.7606	1.7606
H14	2.7981	2.1642	4.2194	1.0890	5.2283	3.1156	2.5747	3.0610	2.5088	4.4035	4.7399	1.7606	6.2028		1.7592	5.4415	5.1494
H15	2.7981	2.1642	4.2194	1.0890	5.2283	2.5747	3.1156	2.5088	3.0610	4.7399	4.4035	1.7606	6.2028	1.7592		5.1494	5.4415
H16	2.7981	4.2194	2.1642	5.2283	1.0890	2.5747	3.1156	4.4035	4.7399	3.0610	2.5088	6.2028	1.7606	5.4415	5.1494		1.7592
H17	2.7981	4.2194	2.1642	5.2283	1.0890	3.1156	2.5747	4.7399	4.4035	2.5088	3.0610	6.2028	1.7606	5.1494	5.4415	1.7592

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.888	C1	C2	H8	109.097
C1	C2	H9	109.097	C1	C3	C5	112.888
C1	C3	H10	109.097	C1	C3	H11	109.097
C2	C1	C3	113.452	C2	C1	H6	109.217
C2	C1	H7	109.217	C2	C4	H12	111.549
C2	C4	H14	110.794	C2	C4	H15	110.794
C3	C1	H6	109.217	C3	C1	H7	109.217
C3	C5	H13	111.549	C3	C5	H16	110.794
C3	C5	H17	110.794	C4	C2	H8	109.601
C4	C2	H9	109.601	C5	C3	H10	109.601
C5	C3	H11	109.601	H6	C1	H7	106.270
H8	C2	H9	106.343	H10	C3	H11	106.343
H12	C4	H14	107.907	H12	C4	H15	107.907
H13	C5	H16	107.907	H13	C5	H17	107.907
H14	C4	H15	107.739	H16	C5	H17	107.739

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

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

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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)