CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-35.047343
Energy at 298.15K	-35.060181
HF Energy	-34.425887
Nuclear repulsion energy	107.061463

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3015	60.10
2	A₁	3087	2931	82.83
3	A₁	3079	2923	34.12
4	A₁	3072	2916	11.86
5	A₁	1535	1457	10.59
6	A₁	1522	1445	0.14
7	A₁	1516	1439	0.17
8	A₁	1446	1373	4.98
9	A₁	1390	1319	0.03
10	A₁	1189	1128	1.72
11	A₁	1082	1028	0.67
12	A₁	893	848	1.70
13	A₁	401	381	0.00
14	A₁	175	166	0.02
15	A₂	3177	3017	0.00
16	A₂	3142	2983	0.00
17	A₂	1530	1452	0.00
18	A₂	1360	1292	0.00
19	A₂	1289	1224	0.00
20	A₂	1016	965	0.00
21	A₂	770	731	0.00
22	A₂	249	237	0.00
23	A₂	110	105	0.00
24	B₁	3179	3019	164.38
25	B₁	3153	2994	41.69
26	B₁	3122	2964	1.16
27	B₁	1529	1451	16.76
28	B₁	1353	1284	0.63
29	B₁	1221	1159	0.38
30	B₁	877	833	1.53
31	B₁	732	695	6.28
32	B₁	240	228	0.00
33	B₁	117	111	0.00
34	B₂	3175	3014	30.05
35	B₂	3084	2928	4.54
36	B₂	3078	2922	50.57
37	B₂	1531	1454	1.62
38	B₂	1515	1439	0.52
39	B₂	1448	1375	2.90
40	B₂	1437	1365	0.38
41	B₂	1297	1232	2.10
42	B₂	1113	1057	0.65
43	B₂	1063	1009	2.47
44	B₂	948	900	4.10
45	B₂	395	375	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35906.6 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34089.8 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/CEP-31G*

A	B	C
0.55250	0.06386	0.06053

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.288	-0.536
C3	0.000	-1.288	-0.536
C4	0.000	2.566	0.334
C5	0.000	-2.566	0.334
H6	0.889	0.000	0.978
H7	-0.889	0.000	0.978
H8	0.889	1.286	-1.196
H9	-0.889	1.286	-1.196
H10	-0.889	-1.286	-1.196
H11	0.889	-1.286	-1.196
H12	0.000	3.478	-0.291
H13	0.000	-3.478	-0.291
H14	-0.893	2.595	0.984
H15	0.893	2.595	0.984
H16	0.893	-2.595	0.984
H17	-0.893	-2.595	0.984

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5436	1.5436	2.5658	2.5658	1.1089	1.1089	2.1739	2.1739	2.1739	2.1739	3.5300	3.5300	2.8247	2.8247	2.8247	2.8247
C2	1.5436		2.5757	1.5456	3.9505	2.1770	2.1770	1.1072	1.1072	2.8016	2.8016	2.2035	4.7718	2.1947	2.1947	4.2642	4.2642
C3	1.5436	2.5757		3.9505	1.5456	2.1770	2.1770	2.8016	2.8016	1.1072	1.1072	4.7718	2.2035	4.2642	4.2642	2.1947	2.1947
C4	2.5658	1.5456	3.9505		5.1315	2.7908	2.7908	2.1836	2.1836	4.2382	4.2382	1.1051	6.0756	1.1055	1.1055	5.2776	5.2776
C5	2.5658	3.9505	1.5456	5.1315		2.7908	2.7908	4.2382	4.2382	2.1836	2.1836	6.0756	1.1051	5.2776	5.2776	1.1055	1.1055
H6	1.1089	2.1770	2.1770	2.7908	2.7908		1.7788	2.5249	3.0884	3.0884	2.5249	3.8070	3.8070	3.1482	2.5949	2.5949	3.1482
H7	1.1089	2.1770	2.1770	2.7908	2.7908	1.7788		3.0884	2.5249	2.5249	3.0884	3.8070	3.8070	2.5949	3.1482	3.1482	2.5949
H8	2.1739	1.1072	2.8016	2.1836	4.2382	2.5249	3.0884		1.7780	3.1262	2.5713	2.5326	4.9293	3.1053	2.5429	4.4509	4.7945
H9	2.1739	1.1072	2.8016	2.1836	4.2382	3.0884	2.5249	1.7780		2.5713	3.1262	2.5326	4.9293	2.5429	3.1053	4.7945	4.4509
H10	2.1739	2.8016	1.1072	4.2382	2.1836	3.0884	2.5249	3.1262	2.5713		1.7780	4.9293	2.5326	4.4509	4.7945	3.1053	2.5429
H11	2.1739	2.8016	1.1072	4.2382	2.1836	2.5249	3.0884	2.5713	3.1262	1.7780		4.9293	2.5326	4.7945	4.4509	2.5429	3.1053
H12	3.5300	2.2035	4.7718	1.1051	6.0756	3.8070	3.8070	2.5326	2.5326	4.9293	4.9293		6.9553	1.7896	1.7896	6.2688	6.2688
H13	3.5300	4.7718	2.2035	6.0756	1.1051	3.8070	3.8070	4.9293	4.9293	2.5326	2.5326	6.9553		6.2688	6.2688	1.7896	1.7896
H14	2.8247	2.1947	4.2642	1.1055	5.2776	3.1482	2.5949	3.1053	2.5429	4.4509	4.7945	1.7896	6.2688		1.7867	5.4886	5.1897
H15	2.8247	2.1947	4.2642	1.1055	5.2776	2.5949	3.1482	2.5429	3.1053	4.7945	4.4509	1.7896	6.2688	1.7867		5.1897	5.4886
H16	2.8247	4.2642	2.1947	5.2776	1.1055	2.5949	3.1482	4.4509	4.7945	3.1053	2.5429	6.2688	1.7896	5.4886	5.1897		1.7867
H17	2.8247	4.2642	2.1947	5.2776	1.1055	3.1482	2.5949	4.7945	4.4509	2.5429	3.1053	6.2688	1.7896	5.1897	5.4886	1.7867

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.316	C1	C2	H8	109.083
C1	C2	H9	109.083	C1	C3	C5	112.316
C1	C3	H10	109.083	C1	C3	H11	109.083
C2	C1	C3	113.090	C2	C1	H6	109.222
C2	C1	H7	109.222	C2	C4	H12	111.372
C2	C4	H14	110.658	C2	C4	H15	110.658
C3	C1	H6	109.222	C3	C1	H7	109.222
C3	C5	H13	111.372	C3	C5	H16	110.658
C3	C5	H17	110.658	C4	C2	H8	109.689
C4	C2	H9	109.689	C5	C3	H10	109.689
C5	C3	H11	109.689	H6	C1	H7	106.658
H8	C2	H9	106.826	H10	C3	H11	106.826
H12	C4	H14	108.105	H12	C4	H15	108.105
H13	C5	H16	108.105	H13	C5	H17	108.105
H14	C4	H15	107.816	H16	C5	H17	107.816

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)