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	hartrees
Energy at 0K	-194.332048
Energy at 298.15K	-194.339407
HF Energy	-193.884111
Nuclear repulsion energy	151.780713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3119	22.83
2	A	3167	3030	5.44
3	A	3150	3014	73.30
4	A	3145	3010	1.11
5	A	3132	2997	6.56
6	A	3129	2994	7.06
7	A	3045	2913	31.72
8	A	1721	1646	4.03
9	A	1660	1588	2.26
10	A	1571	1503	6.44
11	A	1508	1443	1.64
12	A	1489	1425	3.55
13	A	1379	1320	2.19
14	A	1358	1300	0.45
15	A	1352	1293	0.78
16	A	1240	1187	0.79
17	A	1124	1075	1.35
18	A	1022	978	5.96
19	A	935	895	2.98
20	A	488	467	0.01
21	A	461	441	0.16
22	A	200	191	0.98
23	A	3115	2980	27.87
24	A	1551	1484	6.81
25	A	1116	1068	0.04
26	A	1027	982	55.33
27	A	974	932	6.44
28	A	914	875	45.40
29	A	810	775	1.84
30	A	630	603	1.88
31	A	244	233	3.08
32	A	191	182	0.02
33	A	120	115	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.444	0.790	0.000
C2	-1.428	-0.110	0.000
C3	0.000	0.251	0.000
C4	1.015	-0.654	0.000
C5	2.487	-0.301	0.000
H6	-2.256	1.865	0.000
H7	-3.488	0.481	0.000
H8	-1.661	-1.180	0.000
H9	0.238	1.322	0.000
H10	0.772	-1.722	0.000
H11	2.624	0.791	0.000
H12	2.997	-0.708	0.887
H13	2.997	-0.708	-0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3581	2.5030	3.7483	5.0507	1.0914	1.0887	2.1206	2.7339	4.0813	5.0684	5.7129	5.7129
C2	1.3581		1.4729	2.5022	3.9197	2.1425	2.1433	1.0951	2.1964	2.7271	4.1509	4.5521	4.5521
C3	2.5030	1.4729		1.3595	2.5476	2.7744	3.4956	2.1928	1.0965	2.1189	2.6789	3.2691	3.2691
C4	3.7483	2.5022	1.3595		1.5142	4.1286	4.6434	2.7271	2.1226	1.0957	2.1623	2.1721	2.1721
C5	5.0507	3.9197	2.5476	1.5142		5.2147	6.0261	4.2405	2.7735	2.2277	1.0997	1.1008	1.1008
H6	1.0914	2.1425	2.7744	4.1286	5.2147		1.8531	3.1033	2.5526	4.6948	4.9975	5.9166	5.9166
H7	1.0887	2.1433	3.4956	4.6434	6.0261	1.8531		2.4692	3.8193	4.7959	6.1199	6.6523	6.6523
H8	2.1206	1.0951	2.1928	2.7271	4.2405	3.1033	2.4692		3.1408	2.4927	4.7167	4.7650	4.7650
H9	2.7339	2.1964	1.0965	2.1226	2.7735	2.5526	3.8193	3.1408		3.0903	2.4449	3.5383	3.5383
H10	4.0813	2.7271	2.1189	1.0957	2.2277	4.6948	4.7959	2.4927	3.0903		3.1215	2.6008	2.6008
H11	5.0684	4.1509	2.6789	2.1623	1.0997	4.9975	6.1199	4.7167	2.4449	3.1215		1.7807	1.7807
H12	5.7129	4.5521	3.2691	2.1721	1.1008	5.9166	6.6523	4.7650	3.5383	2.6008	1.7807		1.7730
H13	5.7129	4.5521	3.2691	2.1721	1.1008	5.9166	6.6523	4.7650	3.5383	2.6008	1.7807	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.248	C1	C2	H8	119.249
C2	C1	H6	121.634	C2	C1	H7	121.935
C2	C3	C4	124.071	C2	C3	H9	116.718
C3	C2	H8	116.503	C3	C4	C5	124.797
C3	C4	H10	118.924	C4	C3	H9	119.210
C4	C5	H11	110.632	C4	C5	H12	111.343
C4	C5	H13	111.343	C5	C4	H10	116.279
H6	C1	H7	116.431	H11	C5	H12	108.039
H11	C5	H13	108.039	H12	C5	H13	107.288

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

using model chemistry: MP2/6-31G

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 (1,3-Pentadiene, (E)-)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)