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	-197.015532
Energy at 298.15K	-197.028516
HF Energy	-196.332470
Nuclear repulsion energy	185.168904

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	3192	3007	37.67
2	A₁	3102	2923	22.84
3	A₁	3096	2917	60.88
4	A₁	3077	2899	6.89
5	A₁	1577	1486	6.63
6	A₁	1562	1471	0.13
7	A₁	1552	1462	0.01
8	A₁	1474	1389	3.74
9	A₁	1413	1331	0.05
10	A₁	1205	1136	1.00
11	A₁	1096	1033	0.63
12	A₁	908	856	1.24
13	A₁	411	387	0.00
14	A₁	184	173	0.02
15	A₂	3190	3005	0.00
16	A₂	3137	2956	0.00
17	A₂	1566	1475	0.00
18	A₂	1372	1293	0.00
19	A₂	1314	1238	0.00
20	A₂	1026	967	0.00
21	A₂	790	744	0.00
22	A₂	266	251	0.00
23	A₂	112	105	0.00
24	B₁	3191	3006	83.24
25	B₁	3150	2968	51.61
26	B₁	3118	2938	0.75
27	B₁	1565	1475	13.93
28	B₁	1369	1290	0.76
29	B₁	1259	1186	0.06
30	B₁	897	845	1.35
31	B₁	751	708	4.32
32	B₁	257	242	0.00
33	B₁	118	112	0.00
34	B₂	3192	3007	23.78
35	B₂	3101	2922	35.27
36	B₂	3090	2911	0.00
37	B₂	1570	1480	1.73
38	B₂	1554	1464	0.90
39	B₂	1471	1386	2.34
40	B₂	1458	1374	1.01
41	B₂	1327	1251	1.73
42	B₂	1126	1061	0.65
43	B₂	1082	1019	2.98
44	B₂	966	910	2.90
45	B₂	408	385	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36319.3 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 34220.0 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
0.56888	0.06513	0.06178

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	-0.524
C3	0.000	-1.274	-0.524
C4	0.000	2.540	0.326
C5	0.000	-2.540	0.326
H6	0.878	0.000	0.973
H7	-0.878	0.000	0.973
H8	0.878	1.272	-1.182
H9	-0.878	1.272	-1.182
H10	-0.878	-1.272	-1.182
H11	0.878	-1.272	-1.182
H12	0.000	3.441	-0.295
H13	0.000	-3.441	-0.295
H14	-0.884	2.577	0.970
H15	0.884	2.577	0.970
H16	0.884	-2.577	0.970
H17	-0.884	-2.577	0.970

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5251	1.5251	2.5405	2.5405	1.0983	1.0983	2.1509	2.1509	2.1509	2.1509	3.4942	3.4942	2.8022	2.8022	2.8022	2.8022
C2	1.5251		2.5489	1.5248	3.9084	2.1533	2.1533	1.0969	1.0969	2.7731	2.7731	2.1783	4.7208	2.1701	2.1701	4.2244	4.2244
C3	1.5251	2.5489		3.9084	1.5248	2.1533	2.1533	2.7731	2.7731	1.0969	1.0969	4.7208	2.1783	4.2244	4.2244	2.1701	2.1701
C4	2.5405	1.5248	3.9084		5.0809	2.7648	2.7648	2.1568	2.1568	4.1931	4.1931	1.0936	6.0133	1.0941	1.0941	5.2329	5.2329
C5	2.5405	3.9084	1.5248	5.0809		2.7648	2.7648	4.1931	4.1931	2.1568	2.1568	6.0133	1.0936	5.2329	5.2329	1.0941	1.0941
H6	1.0983	2.1533	2.1533	2.7648	2.7648		1.7568	2.5026	3.0572	3.0572	2.5026	3.7707	3.7707	3.1217	2.5769	2.5769	3.1217
H7	1.0983	2.1533	2.1533	2.7648	2.7648	1.7568		3.0572	2.5026	2.5026	3.0572	3.7707	3.7707	2.5769	3.1217	3.1217	2.5769
H8	2.1509	1.0969	2.7731	2.1568	4.1931	2.5026	3.0572		1.7554	3.0916	2.5449	2.5017	4.8756	3.0716	2.5165	4.4101	4.7488
H9	2.1509	1.0969	2.7731	2.1568	4.1931	3.0572	2.5026	1.7554		2.5449	3.0916	2.5017	4.8756	2.5165	3.0716	4.7488	4.4101
H10	2.1509	2.7731	1.0969	4.1931	2.1568	3.0572	2.5026	3.0916	2.5449		1.7554	4.8756	2.5017	4.4101	4.7488	3.0716	2.5165
H11	2.1509	2.7731	1.0969	4.1931	2.1568	2.5026	3.0572	2.5449	3.0916	1.7554		4.8756	2.5017	4.7488	4.4101	2.5165	3.0716
H12	3.4942	2.1783	4.7208	1.0936	6.0133	3.7707	3.7707	2.5017	2.5017	4.8756	4.8756		6.8815	1.7684	1.7684	6.2123	6.2123
H13	3.4942	4.7208	2.1783	6.0133	1.0936	3.7707	3.7707	4.8756	4.8756	2.5017	2.5017	6.8815		6.2123	6.2123	1.7684	1.7684
H14	2.8022	2.1701	4.2244	1.0941	5.2329	3.1217	2.5769	3.0716	2.5165	4.4101	4.7488	1.7684	6.2123		1.7673	5.4484	5.1538
H15	2.8022	2.1701	4.2244	1.0941	5.2329	2.5769	3.1217	2.5165	3.0716	4.7488	4.4101	1.7684	6.2123	1.7673		5.1538	5.4484
H16	2.8022	4.2244	2.1701	5.2329	1.0941	2.5769	3.1217	4.4101	4.7488	3.0716	2.5165	6.2123	1.7684	5.4484	5.1538		1.7673
H17	2.8022	4.2244	2.1701	5.2329	1.0941	3.1217	2.5769	4.7488	4.4101	2.5165	3.0716	6.2123	1.7684	5.1538	5.4484	1.7673

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.811	C1	C2	H8	109.143
C1	C2	H9	109.143	C1	C3	C5	112.811
C1	C3	H10	109.143	C1	C3	H11	109.143
C2	C1	C3	113.370	C2	C1	H6	109.252
C2	C1	H7	109.252	C2	C4	H12	111.532
C2	C4	H14	110.843	C2	C4	H15	110.843
C3	C1	H6	109.252	C3	C1	H7	109.252
C3	C5	H13	111.532	C3	C5	H16	110.843
C3	C5	H17	110.843	C4	C2	H8	109.624
C4	C2	H9	109.624	C5	C3	H10	109.624
C5	C3	H11	109.624	H6	C1	H7	106.213
H8	C2	H9	106.284	H10	C3	H11	106.284
H12	C4	H14	107.868	H12	C4	H15	107.868
H13	C5	H16	107.868	H13	C5	H17	107.868
H14	C4	H15	107.731	H16	C5	H17	107.731

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)