CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-197.192778
Energy at 298.15K	-197.205691
HF Energy	-196.360057
Nuclear repulsion energy	185.283701

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3018	27.32
2	A₁	3102	2930	41.49
3	A₁	3099	2927	28.53
4	A₁	3080	2909	4.55
5	A₁	1541	1456	5.77
6	A₁	1526	1442	0.00
7	A₁	1512	1428	0.01
8	A₁	1433	1354	3.22
9	A₁	1379	1302	0.10
10	A₁	1183	1118	1.03
11	A₁	1081	1021	0.42
12	A₁	892	842	1.29
13	A₁	403	380	0.00
14	A₁	176	166	0.03
15	A₂	3194	3017	0.00
16	A₂	3144	2970	0.00
17	A₂	1532	1447	0.00
18	A₂	1347	1272	0.00
19	A₂	1283	1212	0.00
20	A₂	1000	945	0.00
21	A₂	771	728	0.00
22	A₂	262	248	0.00
23	A₂	110	104	0.00
24	B₁	3194	3017	62.61
25	B₁	3157	2982	36.13
26	B₁	3125	2952	0.56
27	B₁	1531	1446	12.42
28	B₁	1343	1268	0.51
29	B₁	1224	1156	0.13
30	B₁	873	824	1.40
31	B₁	740	699	4.46
32	B₁	253	239	0.00
33	B₁	117	111	0.00
34	B₂	3196	3018	18.41
35	B₂	3101	2929	29.76
36	B₂	3094	2923	0.18
37	B₂	1536	1451	1.41
38	B₂	1516	1432	0.52
39	B₂	1430	1351	0.95
40	B₂	1417	1338	1.50
41	B₂	1297	1225	3.02
42	B₂	1111	1049	0.44
43	B₂	1061	1002	1.94
44	B₂	952	899	3.19
45	B₂	395	373	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35953.9 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33958.5 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 MP2/6-31G(2df,p)

A	B	C
0.56710	0.06528	0.06188

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.273	-0.528
C3	0.000	-1.273	-0.528
C4	0.000	2.537	0.328
C5	0.000	-2.537	0.328
H6	0.877	0.000	0.971
H7	-0.877	0.000	0.971
H8	0.876	1.272	-1.184
H9	-0.876	1.272	-1.184
H10	-0.876	-1.272	-1.184
H11	0.876	-1.272	-1.184
H12	0.000	3.439	-0.287
H13	0.000	-3.439	-0.287
H14	-0.881	2.571	0.972
H15	0.881	2.571	0.972
H16	0.881	-2.571	0.972
H17	-0.881	-2.571	0.972

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5259	1.5259	2.5375	2.5375	1.0960	1.0960	2.1507	2.1507	2.1507	2.1507	3.4912	3.4912	2.7968	2.7968	2.7968	2.7968
C2	1.5259		2.5468	1.5263	3.9057	2.1531	2.1531	1.0946	1.0946	2.7706	2.7706	2.1793	4.7189	2.1700	2.1700	4.2197	4.2197
C3	1.5259	2.5468		3.9057	1.5263	2.1531	2.1531	2.7706	2.7706	1.0946	1.0946	4.7189	2.1793	4.2197	4.2197	2.1700	2.1700
C4	2.5375	1.5263	3.9057		5.0749	2.7606	2.7606	2.1573	2.1573	4.1908	4.1908	1.0912	6.0082	1.0920	1.0920	5.2241	5.2241
C5	2.5375	3.9057	1.5263	5.0749		2.7606	2.7606	4.1908	4.1908	2.1573	2.1573	6.0082	1.0912	5.2241	5.2241	1.0920	1.0920
H6	1.0960	2.1531	2.1531	2.7606	2.7606		1.7530	2.5022	3.0549	3.0549	2.5022	3.7655	3.7655	3.1148	2.5713	2.5713	3.1148
H7	1.0960	2.1531	2.1531	2.7606	2.7606	1.7530		3.0549	2.5022	2.5022	3.0549	3.7655	3.7655	2.5713	3.1148	3.1148	2.5713
H8	2.1507	1.0946	2.7706	2.1573	4.1908	2.5022	3.0549		1.7521	3.0886	2.5436	2.5041	4.8751	3.0697	2.5168	4.4063	4.7438
H9	2.1507	1.0946	2.7706	2.1573	4.1908	3.0549	2.5022	1.7521		2.5436	3.0886	2.5041	4.8751	2.5168	3.0697	4.7438	4.4063
H10	2.1507	2.7706	1.0946	4.1908	2.1573	3.0549	2.5022	3.0886	2.5436		1.7521	4.8751	2.5041	4.4063	4.7438	3.0697	2.5168
H11	2.1507	2.7706	1.0946	4.1908	2.1573	2.5022	3.0549	2.5436	3.0886	1.7521		4.8751	2.5041	4.7438	4.4063	2.5168	3.0697
H12	3.4912	2.1793	4.7189	1.0912	6.0082	3.7655	3.7655	2.5041	2.5041	4.8751	4.8751		6.8786	1.7644	1.7644	6.2038	6.2038
H13	3.4912	4.7189	2.1793	6.0082	1.0912	3.7655	3.7655	4.8751	4.8751	2.5041	2.5041	6.8786		6.2038	6.2038	1.7644	1.7644
H14	2.7968	2.1700	4.2197	1.0920	5.2241	3.1148	2.5713	3.0697	2.5168	4.4063	4.7438	1.7644	6.2038		1.7626	5.4364	5.1427
H15	2.7968	2.1700	4.2197	1.0920	5.2241	2.5713	3.1148	2.5168	3.0697	4.7438	4.4063	1.7644	6.2038	1.7626		5.1427	5.4364
H16	2.7968	4.2197	2.1700	5.2241	1.0920	2.5713	3.1148	4.4063	4.7438	3.0697	2.5168	6.2038	1.7644	5.4364	5.1427		1.7626
H17	2.7968	4.2197	2.1700	5.2241	1.0920	3.1148	2.5713	4.7438	4.4063	2.5168	3.0697	6.2038	1.7644	5.1427	5.4364	1.7626

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.482	C1	C2	H8	109.213
C1	C2	H9	109.213	C1	C3	C5	112.482
C1	C3	H10	109.213	C1	C3	H11	109.213
C2	C1	C3	113.133	C2	C1	H6	109.316
C2	C1	H7	109.316	C2	C4	H12	111.654
C2	C4	H14	110.863	C2	C4	H15	110.863
C3	C1	H6	109.316	C3	C1	H7	109.316
C3	C5	H13	111.654	C3	C5	H16	110.863
C3	C5	H17	110.863	C4	C2	H8	109.705
C4	C2	H9	109.705	C5	C3	H10	109.705
C5	C3	H11	109.705	H6	C1	H7	106.209
H8	C2	H9	106.332	H10	C3	H11	106.332
H12	C4	H14	107.835	H12	C4	H15	107.835
H13	C5	H16	107.835	H13	C5	H17	107.835
H14	C4	H15	107.626	H16	C5	H17	107.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)