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	hartrees
Energy at 0K	-32.987192
Energy at 298.15K	-32.994657
Nuclear repulsion energy	82.641768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3125	35.15
2	A	3112	3032	36.30
3	A	3104	3025	59.73
4	A	3096	3017	4.62
5	A	3094	3015	12.46
6	A	3071	2993	10.98
7	A	2971	2895	58.48
8	A	1692	1649	19.50
9	A	1636	1595	9.05
10	A	1514	1475	10.72
11	A	1461	1424	3.55
12	A	1436	1399	4.15
13	A	1339	1305	2.89
14	A	1321	1287	1.05
15	A	1307	1273	0.89
16	A	1210	1180	1.78
17	A	1098	1070	0.69
18	A	994	969	11.08
19	A	909	886	5.58
20	A	477	465	0.00
21	A	449	438	0.42
22	A	195	191	1.53
23	A	3032	2955	39.94
24	A	1504	1465	10.31
25	A	1079	1051	0.47
26	A	1052	1025	45.62
27	A	994	969	24.50
28	A	948	924	50.40
29	A	862	840	9.32
30	A	655	639	2.29
31	A	259	253	2.74
32	A	206	201	0.16
33	A	141	137	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.384	1.041	0.000
C2	-1.459	0.043	0.000
C3	0.000	0.257	0.000
C4	0.917	-0.751	0.000
C5	2.422	-0.560	0.000
H6	-2.092	2.091	0.000
H7	-3.451	0.830	0.000
H8	-1.795	-0.997	0.000
H9	0.344	1.296	0.000
H10	0.559	-1.785	0.000
H11	2.692	0.504	0.000
H12	2.881	-1.030	0.883
H13	2.881	-1.030	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3604	2.5096	3.7556	5.0654	1.0903	1.0878	2.1215	2.7396	4.0803	5.1047	5.7265	5.7265
C2	1.3604		1.4749	2.5051	3.9275	2.1434	2.1417	1.0933	2.1952	2.7233	4.1770	4.5577	4.5577
C3	2.5096	1.4749		1.3624	2.5558	2.7818	3.4984	2.1900	1.0938	2.1175	2.7035	3.2770	3.2770
C4	3.7556	2.5051	1.3624		1.5170	4.1383	4.6451	2.7230	2.1250	1.0945	2.1739	2.1721	2.1721
C5	5.0654	3.9275	2.5558	1.5170		5.2342	6.0351	4.2394	2.7858	2.2295	1.0973	1.1009	1.1009
H6	1.0903	2.1434	2.7818	4.1383	5.2342		1.8548	3.1027	2.5618	4.6960	5.0403	5.9372	5.9372
H7	1.0878	2.1417	3.4984	4.6451	6.0351	1.8548		2.4660	3.8233	4.7876	6.1522	6.6589	6.6589
H8	2.1215	1.0933	2.1900	2.7230	4.2394	3.1027	2.4660		3.1355	2.4826	4.7317	4.7593	4.7593
H9	2.7396	2.1952	1.0938	2.1250	2.7858	2.5618	3.8233	3.1355		3.0882	2.4786	3.5535	3.5535
H10	4.0803	2.7233	2.1175	1.0945	2.2295	4.6960	4.7876	2.4826	3.0882		3.1287	2.5969	2.5969
H11	5.1047	4.1770	2.7035	2.1739	1.0973	5.0403	6.1522	4.7317	2.4786	3.1287		1.7795	1.7795
H12	5.7265	4.5577	3.2770	2.1721	1.1009	5.9372	6.6589	4.7593	3.5535	2.5969	1.7795		1.7662
H13	5.7265	4.5577	3.2770	2.1721	1.1009	5.9372	6.6589	4.7593	3.5535	2.5969	1.7795	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.486	C1	C2	H8	119.281
C2	C1	H6	121.605	C2	C1	H7	121.641
C2	C3	C4	123.945	C2	C3	H9	116.654
C3	C2	H8	116.233	C3	C4	C5	125.062
C3	C4	H10	118.643	C4	C3	H9	119.401
C4	C5	H11	111.501	C4	C5	H12	111.137
C4	C5	H13	111.137	C5	C4	H10	116.295
H6	C1	H7	116.755	H11	C5	H12	108.098
H11	C5	H13	108.098	H12	C5	H13	106.673

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.475
2	C	0.097
3	C	-0.075
4	C	-0.057
5	C	-0.608
6	H	0.130
7	H	0.118
8	H	0.124
9	H	0.133
10	H	0.133
11	H	0.164
12	H	0.159
13	H	0.159

	x	y	z	Total
	0.635	-0.316	0.000	0.709
CHELPG
AIM
ESP

	x	y	z
x	14.158	-3.715	0.000
y	-3.715	9.822	0.000
z	0.000	0.000	4.935

<r²>	144.609
(<r²>)^1/2	12.025

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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