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	hartrees
Energy at 0K	-194.597438
Energy at 298.15K	-194.604466
HF Energy	-193.936312
Nuclear repulsion energy	152.205959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3025	9.94
2	A	3190	3006	4.35
3	A	3175	2992	18.40
4	A	3100	2921	7.16
5	A	1569	1478	2.58
6	A	1548	1459	5.30
7	A	1491	1405	0.01
8	A	1465	1380	2.38
9	A	1199	1129	0.03
10	A	1129	1064	1.15
11	A	1097	1033	0.04
12	A	921	868	22.57
13	A	851	802	0.01
14	A	543	511	2.94
15	A	293	276	1.22
16	A	163	153	0.09
17	A	137	129	1.27
18	A	3211	3025	29.48
19	A	3190	3006	2.98
20	A	3175	2992	18.56
21	A	3100	2920	50.01
22	A	2083	1963	3.30
23	A	1558	1468	6.68
24	A	1547	1458	5.73
25	A	1463	1379	4.53
26	A	1355	1277	16.36
27	A	1139	1074	3.98
28	A	1094	1030	0.59
29	A	999	941	10.36
30	A	718	676	19.15
31	A	578	545	10.02
32	A	220	207	0.66
33	A	148	139	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.419
C2	0.000	1.314	0.417
C3	0.000	-1.314	0.417
C4	-0.880	2.159	-0.464
C5	0.880	-2.159	-0.464
H6	0.676	1.841	1.091
H7	-0.676	-1.841	1.091
H8	-1.526	2.806	0.138
H9	-0.279	2.807	-1.109
H10	-1.512	1.531	-1.095
H11	1.526	-2.806	0.138
H12	0.279	-2.807	-1.109
H13	1.512	-1.531	-1.095

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3137	1.3137	2.4932	2.4932	2.0727	2.0727	3.2065	3.2083	2.6319	3.2065	3.2083	2.6319
C2	1.3137		2.6273	1.5048	3.6890	1.0905	3.2957	2.1525	2.1531	2.1495	4.4021	4.4027	3.5591
C3	1.3137	2.6273		3.6890	1.5048	3.2957	1.0905	4.4021	4.4027	3.5591	2.1525	2.1531	2.1495
C4	2.4932	1.5048	3.6890		4.6629	2.2224	4.2962	1.0947	1.0947	1.0918	5.5501	5.1398	4.4431
C5	2.4932	3.6890	1.5048	4.6629		4.2962	2.2224	5.5501	5.1398	4.4431	1.0947	1.0947	1.0918
H6	2.0727	1.0905	3.2957	2.2224	4.2962		3.9217	2.5858	2.5857	3.1084	4.8191	5.1574	4.1052
H7	2.0727	3.2957	1.0905	4.2962	2.2224	3.9217		4.8191	5.1574	4.1052	2.5858	2.5857	3.1084
H8	3.2065	2.1525	4.4021	1.0947	5.5501	2.5858	4.8191		1.7644	1.7740	6.3884	6.0264	5.4375
H9	3.2083	2.1531	4.4027	1.0947	5.1398	2.5857	5.1574	1.7644		1.7742	6.0264	5.6410	4.6932
H10	2.6319	2.1495	3.5591	1.0918	4.4431	3.1084	4.1052	1.7740	1.7742		5.4375	4.6932	4.3043
H11	3.2065	4.4021	2.1525	5.5501	1.0947	4.8191	2.5858	6.3884	6.0264	5.4375		1.7644	1.7740
H12	3.2083	4.4027	2.1531	5.1398	1.0947	5.1574	2.5857	6.0264	5.6410	4.6932	1.7644		1.7742
H13	2.6319	3.5591	2.1495	4.4431	1.0918	4.1052	3.1084	5.4375	4.6932	4.3043	1.7740	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.264	C1	C2	H6	118.819
C1	C3	C5	124.264	C1	C3	H7	118.819
C2	C1	C3	179.753	C2	C4	H8	110.813
C2	C4	H9	110.858	C2	C4	H10	110.744
C3	C5	H11	110.813	C3	C5	H12	110.858
C3	C5	H13	110.744	C4	C2	H6	116.918
C5	C3	H7	116.918	H8	C4	H9	107.385
H8	C4	H10	108.455	H9	C4	H10	108.474
H11	C5	H12	107.385	H11	C5	H13	108.455
H12	C5	H13	108.474

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

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 C5H8 (2,3-Pentadiene)

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

States and conformations

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