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	hartrees
Energy at 0K	-194.736277
Energy at 298.15K	-194.743275
HF Energy	-193.972169
Nuclear repulsion energy	152.157426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3019	10.09
2	A	3166	2998	3.92
3	A	3150	2984	18.45
4	A	3076	2913	7.88
5	A	1545	1463	3.98
6	A	1524	1443	7.77
7	A	1466	1389	0.00
8	A	1443	1366	5.10
9	A	1180	1117	0.08
10	A	1112	1054	1.28
11	A	1080	1023	0.05
12	A	903	855	26.83
13	A	839	794	0.00
14	A	536	507	4.41
15	A	290	275	1.07
16	A	162	153	0.19
17	A	135	128	1.73
18	A	3188	3019	30.79
19	A	3166	2998	2.61
20	A	3150	2984	18.53
21	A	3075	2912	55.23
22	A	2056	1947	4.11
23	A	1533	1452	11.89
24	A	1523	1442	8.38
25	A	1442	1366	4.41
26	A	1331	1261	15.48
27	A	1125	1066	3.02
28	A	1076	1019	0.78
29	A	986	934	11.32
30	A	700	663	21.30
31	A	571	541	12.53
32	A	218	206	1.14
33	A	146	138	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.421
C2	0.000	1.314	0.418
C3	0.000	-1.314	0.418
C4	-0.883	2.158	-0.465
C5	0.883	-2.158	-0.465
H6	0.677	1.838	1.093
H7	-0.677	-1.838	1.093
H8	-1.526	2.806	0.136
H9	-0.282	2.803	-1.112
H10	-1.516	1.531	-1.095
H11	1.526	-2.806	0.136
H12	0.282	-2.803	-1.112
H13	1.516	-1.531	-1.095

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3143	1.3143	2.4943	2.4943	2.0704	2.0704	3.2068	3.2076	2.6342	3.2068	3.2076	2.6342
C2	1.3143		2.6286	1.5067	3.6896	1.0903	3.2939	2.1524	2.1531	2.1519	4.4028	4.4015	3.5607
C3	1.3143	2.6286		3.6896	1.5067	3.2939	1.0903	4.4028	4.4015	3.5607	2.1524	2.1531	2.1519
C4	2.4943	1.5067	3.6896		4.6625	2.2281	4.2936	1.0938	1.0938	1.0906	5.5500	5.1365	4.4444
C5	2.4943	3.6896	1.5067	4.6625		4.2936	2.2281	5.5500	5.1365	4.4444	1.0938	1.0938	1.0906
H6	2.0704	1.0903	3.2939	2.2281	4.2936		3.9167	2.5896	2.5913	3.1126	4.8167	5.1534	4.1033
H7	2.0704	3.2939	1.0903	4.2936	2.2281	3.9167		4.8167	5.1534	4.1033	2.5896	2.5913	3.1126
H8	3.2068	2.1524	4.4028	1.0938	5.5500	2.5896	4.8167		1.7628	1.7725	6.3883	6.0241	5.4383
H9	3.2076	2.1531	4.4015	1.0938	5.1365	2.5913	5.1534	1.7628		1.7727	6.0241	5.6346	4.6919
H10	2.6342	2.1519	3.5607	1.0906	4.4444	3.1126	4.1033	1.7725	1.7727		5.4383	4.6919	4.3084
H11	3.2068	4.4028	2.1524	5.5500	1.0938	4.8167	2.5896	6.3883	6.0241	5.4383		1.7628	1.7725
H12	3.2076	4.4015	2.1531	5.1365	1.0938	5.1534	2.5913	6.0241	5.6346	4.6919	1.7628		1.7727
H13	2.6342	3.5607	2.1519	4.4444	1.0906	4.1033	3.1126	5.4383	4.6919	4.3084	1.7725	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.158	C1	C2	H6	118.565
C1	C3	C5	124.158	C1	C3	H7	118.565
C2	C1	C3	179.655	C2	C4	H8	110.727
C2	C4	H9	110.778	C2	C4	H10	110.877
C3	C5	H11	110.727	C3	C5	H12	110.778
C3	C5	H13	110.877	C4	C2	H6	117.276
C5	C3	H7	117.276	H8	C4	H9	107.378
H8	C4	H10	108.476	H9	C4	H10	108.492
H11	C5	H12	107.378	H11	C5	H13	108.476
H12	C5	H13	108.492

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: MP2=FULL/6-311G*

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 C5H8 (2,3-Pentadiene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)