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	hartrees
Energy at 0K	-194.755892
Energy at 298.15K	-194.763248
HF Energy	-193.993227
Nuclear repulsion energy	153.246316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3109	12.95
2	A	3188	3019	10.52
3	A	3180	3012	46.16
4	A	3178	3009	4.30
5	A	3169	3001	2.48
6	A	3164	2996	2.46
7	A	3069	2907	27.15
8	A	1732	1640	7.65
9	A	1667	1579	3.53
10	A	1533	1452	10.73
11	A	1472	1395	4.93
12	A	1449	1372	4.81
13	A	1350	1279	2.47
14	A	1332	1261	0.22
15	A	1316	1246	0.58
16	A	1227	1162	1.05
17	A	1125	1066	0.37
18	A	1007	953	8.70
19	A	925	876	4.33
20	A	488	462	0.01
21	A	458	434	0.25
22	A	199	188	1.38
23	A	3141	2975	18.03
24	A	1517	1437	9.49
25	A	1077	1020	0.03
26	A	1026	971	57.77
27	A	963	912	8.29
28	A	880	833	46.03
29	A	815	772	3.93
30	A	631	598	2.46
31	A	248	235	3.19
32	A	196	186	0.04
33	A	126	119	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	0.789	0.000
C2	-1.412	-0.107	0.000
C3	0.000	0.251	0.000
C4	1.002	-0.649	0.000
C5	2.458	-0.303	0.000
H6	-2.217	1.857	0.000
H7	-3.453	0.479	0.000
H8	-1.649	-1.171	0.000
H9	0.240	1.315	0.000
H10	0.747	-1.710	0.000
H11	2.607	0.779	0.000
H12	2.962	-0.717	0.879
H13	2.962	-0.717	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3448	2.4737	3.7063	4.9934	1.0860	1.0840	2.1041	2.7062	4.0301	5.0214	5.6517	5.6517
C2	1.3448		1.4567	2.4736	3.8751	2.1230	2.1236	1.0897	2.1801	2.6890	4.1156	4.5025	4.5025
C3	2.4737	1.4567		1.3463	2.5198	2.7376	3.4606	2.1775	1.0910	2.0981	2.6601	3.2373	3.2373
C4	3.7063	2.4736	1.3463		1.4972	4.0790	4.5952	2.7019	2.1063	1.0908	2.1487	2.1493	2.1493
C5	4.9934	3.8751	2.5198	1.4972		5.1498	5.9627	4.1984	2.7452	2.2151	1.0921	1.0944	1.0944
H6	1.0860	2.1230	2.7376	4.0790	5.1498		1.8514	3.0808	2.5162	4.6378	4.9428	5.8492	5.8492
H7	1.0840	2.1236	3.4606	4.5952	5.9627	1.8514		2.4445	3.7867	4.7365	6.0675	6.5841	6.5841
H8	2.1041	1.0897	2.1775	2.7019	4.1984	3.0808	2.4445		3.1226	2.4567	4.6819	4.7160	4.7160
H9	2.7062	2.1801	1.0910	2.1063	2.7452	2.5162	3.7867	3.1226		3.0669	2.4266	3.5080	3.5080
H10	4.0301	2.6890	2.0981	1.0908	2.2151	4.6378	4.7365	2.4567	3.0669		3.1069	2.5810	2.5810
H11	5.0214	4.1156	2.6601	2.1487	1.0921	4.9428	6.0675	4.6819	2.4266	3.1069		1.7710	1.7710
H12	5.6517	4.5025	3.2373	2.1493	1.0944	5.8492	6.5841	4.7160	3.5080	2.5810	1.7710		1.7584
H13	5.6517	4.5025	3.2373	2.1493	1.0944	5.8492	6.5841	4.7160	3.5080	2.5810	1.7710	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.955	C1	C2	H8	119.230
C2	C1	H6	121.333	C2	C1	H7	121.558
C2	C3	C4	123.836	C2	C3	H9	116.956
C3	C2	H8	116.815	C3	C4	C5	124.696
C3	C4	H10	118.460	C4	C3	H9	119.208
C4	C5	H11	111.203	C4	C5	H12	111.101
C4	C5	H13	111.101	C5	C4	H10	116.844
H6	C1	H7	117.109	H11	C5	H12	108.184
H11	C5	H13	108.184	H12	C5	H13	106.898

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

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

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

States and conformations

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