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	hartrees
Energy at 0K	-194.695422
Energy at 298.15K	-194.702727
HF Energy	-193.977939
Nuclear repulsion energy	153.431532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3133	12.21
2	A	3236	3039	5.24
3	A	3227	3030	43.82
4	A	3223	3027	12.41
5	A	3213	3017	3.26
6	A	3209	3014	2.33
7	A	3108	2919	30.61
8	A	1745	1639	10.14
9	A	1681	1579	4.55
10	A	1541	1447	9.29
11	A	1491	1400	2.55
12	A	1456	1368	3.33
13	A	1358	1275	2.86
14	A	1342	1260	0.52
15	A	1323	1243	1.37
16	A	1237	1162	0.75
17	A	1132	1063	0.09
18	A	1011	950	7.54
19	A	930	874	4.33
20	A	487	457	0.02
21	A	457	429	0.30
22	A	198	186	1.32
23	A	3187	2994	15.35
24	A	1519	1427	6.81
25	A	1076	1011	0.94
26	A	1034	971	62.83
27	A	969	910	6.27
28	A	888	834	47.42
29	A	803	754	2.81
30	A	627	589	3.01
31	A	234	220	3.23
32	A	188	177	0.13
33	A	114	107	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.412	0.794	0.000
C2	-1.411	-0.106	0.000
C3	0.000	0.250	0.000
C4	1.001	-0.652	0.000
C5	2.456	-0.306	0.000
H6	-2.210	1.857	0.000
H7	-3.447	0.486	0.000
H8	-1.649	-1.165	0.000
H9	0.241	1.310	0.000
H10	0.746	-1.708	0.000
H11	2.600	0.773	0.000
H12	2.956	-0.718	0.877
H13	2.956	-0.718	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3459	2.4723	3.7063	4.9903	1.0819	1.0798	2.1020	2.7023	4.0289	5.0119	5.6454	5.6454
C2	1.3459		1.4547	2.4726	3.8716	2.1194	2.1203	1.0854	2.1750	2.6869	4.1058	4.4960	4.4960
C3	2.4723	1.4547		1.3473	2.5180	2.7329	3.4547	2.1724	1.0867	2.0954	2.6522	3.2321	3.2321
C4	3.7063	2.4726	1.3473		1.4954	4.0753	4.5908	2.6987	2.1037	1.0864	2.1419	2.1442	2.1442
C5	4.9903	3.8716	2.5180	1.4954		5.1433	5.9554	4.1932	2.7416	2.2108	1.0887	1.0907	1.0907
H6	1.0819	2.1194	2.7329	4.0753	5.1433		1.8461	3.0735	2.5118	4.6315	4.9312	5.8391	5.8391
H7	1.0798	2.1203	3.4547	4.5908	5.9554	1.8461		2.4408	3.7785	4.7322	6.0536	6.5740	6.5740
H8	2.1020	1.0854	2.1724	2.6987	4.1932	3.0735	2.4408		3.1133	2.4557	4.6697	4.7090	4.7090
H9	2.7023	2.1750	1.0867	2.1037	2.7416	2.5118	3.7785	3.1133		3.0597	2.4195	3.5005	3.5005
H10	4.0289	2.6869	2.0954	1.0864	2.2108	4.6315	4.7322	2.4557	3.0597		3.0971	2.5758	2.5758
H11	5.0119	4.1058	2.6522	2.1419	1.0887	4.9312	6.0536	4.6697	2.4195	3.0971		1.7660	1.7660
H12	5.6454	4.4960	3.2321	2.1442	1.0907	5.8391	6.5740	4.7090	3.5005	2.5758	1.7660		1.7544
H13	5.6454	4.4960	3.2321	2.1442	1.0907	5.8391	6.5740	4.7090	3.5005	2.5758	1.7660	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.905	C1	C2	H8	119.276
C2	C1	H6	121.225	C2	C1	H7	121.481
C2	C3	C4	123.828	C2	C3	H9	116.961
C3	C2	H8	116.819	C3	C4	C5	124.611
C3	C4	H10	118.460	C4	C3	H9	119.211
C4	C5	H11	110.988	C4	C5	H12	111.055
C4	C5	H13	111.055	C5	C4	H10	116.929
H6	C1	H7	117.294	H11	C5	H12	108.256
H11	C5	H13	108.256	H12	C5	H13	107.083

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

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

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=FULL/6-31+G**

States and conformations

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