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	hartrees
Energy at 0K	-32.363446
Energy at 298.15K	-32.370729
HF Energy	-31.964657
Nuclear repulsion energy	81.358726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3133	48.92
2	A	3151	3045	18.24
3	A	3138	3032	63.59
4	A	3135	3030	46.07
5	A	3131	3025	9.98
6	A	3121	3016	9.73
7	A	3019	2917	53.04
8	A	1687	1630	5.23
9	A	1620	1566	4.61
10	A	1527	1475	7.88
11	A	1470	1420	1.81
12	A	1458	1409	4.72
13	A	1348	1302	1.90
14	A	1332	1288	1.26
15	A	1314	1270	0.46
16	A	1217	1176	0.97
17	A	1107	1070	1.11
18	A	992	959	9.08
19	A	907	876	2.91
20	A	470	454	0.01
21	A	441	426	0.30
22	A	191	185	0.95
23	A	3106	3002	50.05
24	A	1499	1448	9.97
25	A	1085	1049	0.53
26	A	1036	1001	106.87
27	A	987	954	1.03
28	A	825	797	15.17
29	A	816	789	52.11
30	A	630	609	3.85
31	A	243	234	5.08
32	A	197	191	0.00
33	A	131	127	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-2.487	0.818	0.000
C2	-1.453	-0.115	0.000
C3	0.000	0.258	0.000
C4	1.034	-0.675	0.000
C5	2.530	-0.309	0.000
H6	-2.283	1.901	0.000
H7	-3.543	0.505	0.000
H8	-1.691	-1.194	0.000
H9	0.241	1.337	0.000
H10	0.779	-1.752	0.000
H11	2.663	0.794	0.000
H12	3.044	-0.722	0.897
H13	3.044	-0.722	-0.897

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3923	2.5492	3.8243	5.1422	1.1020	1.1013	2.1631	2.7772	4.1557	5.1502	5.8111	5.8111
C2	1.3923		1.5000	2.5492	3.9881	2.1796	2.1800	1.1050	2.2311	2.7681	4.2153	4.6259	4.6259
C3	2.5492	1.5000		1.3927	2.5930	2.8126	3.5516	2.2288	1.1056	2.1555	2.7166	3.3214	3.3214
C4	3.8243	2.5492	1.3927		1.5407	4.1996	4.7266	2.7740	2.1625	1.1064	2.1938	2.2019	2.2019
C5	5.1422	3.9881	2.5930	1.5407		5.2962	6.1276	4.3134	2.8192	2.2692	1.1106	1.1130	1.1130
H6	1.1020	2.1796	2.8126	4.1996	5.2962		1.8801	3.1504	2.5865	4.7663	5.0685	6.0051	6.0051
H7	1.1013	2.1800	3.5516	4.7266	6.1276	1.8801		2.5130	3.8746	4.8759	6.2128	6.7603	6.7603
H8	2.1631	1.1050	2.2288	2.7740	4.3134	3.1504	2.5130		3.1842	2.5326	4.7866	4.8429	4.8429
H9	2.7772	2.2311	1.1056	2.1625	2.8192	2.5865	3.8746	3.1842		3.1352	2.4820	3.5915	3.5915
H10	4.1557	2.7681	2.1555	1.1064	2.2692	4.7663	4.8759	2.5326	3.1352		3.1671	2.6451	2.6451
H11	5.1502	4.2153	2.7166	2.1938	1.1106	5.0685	6.2128	4.7866	2.4820	3.1671		1.8017	1.8017
H12	5.8111	4.6259	3.3214	2.2019	1.1130	6.0051	6.7603	4.8429	3.5915	2.6451	1.8017		1.7933
H13	5.8111	4.6259	3.3214	2.2019	1.1130	6.0051	6.7603	4.8429	3.5915	2.6451	1.8017	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.571	C1	C2	H8	119.592
C2	C1	H6	121.380	C2	C1	H7	121.468
C2	C3	C4	123.549	C2	C3	H9	116.990
C3	C2	H8	116.837	C3	C4	C5	124.174
C3	C4	H10	118.754	C4	C3	H9	119.461
C4	C5	H11	110.628	C4	C5	H12	111.124
C4	C5	H13	111.124	C5	C4	H10	117.072
H6	C1	H7	117.152	H11	C5	H12	108.245
H11	C5	H13	108.245	H12	C5	H13	107.345

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

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

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