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	hartrees
Energy at 0K	-194.191033
Energy at 298.15K	-194.198548
Nuclear repulsion energy	153.507468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3120	12.63
2	A	3184	3039	18.48
3	A	3180	3036	23.51
4	A	3172	3028	3.23
5	A	3166	3022	2.20
6	A	3145	3002	5.17
7	A	3055	2916	23.87
8	A	1744	1665	10.72
9	A	1698	1621	5.10
10	A	1557	1486	11.73
11	A	1506	1438	5.66
12	A	1466	1399	5.96
13	A	1384	1321	2.56
14	A	1364	1302	0.41
15	A	1349	1288	0.58
16	A	1236	1180	2.09
17	A	1118	1067	3.24
18	A	1020	974	10.63
19	A	936	893	7.20
20	A	500	478	0.00
21	A	471	449	0.27
22	A	204	194	1.43
23	A	3107	2966	16.23
24	A	1548	1478	11.40
25	A	1107	1057	2.21
26	A	1067	1018	51.53
27	A	1006	960	30.30
28	A	963	920	45.45
29	A	873	833	11.79
30	A	656	626	2.69
31	A	259	247	3.51
32	A	206	196	0.08
33	A	135	129	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.412	0.773	0.000
C2	-1.411	-0.113	0.000
C3	0.000	0.249	0.000
C4	0.999	-0.642	0.000
C5	2.457	-0.288	0.000
H6	-2.223	1.842	0.000
H7	-3.450	0.462	0.000
H8	-1.633	-1.179	0.000
H9	0.229	1.314	0.000
H10	0.760	-1.705	0.000
H11	2.600	0.797	0.000
H12	2.960	-0.703	0.883
H13	2.960	-0.703	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3369	2.4684	3.6928	4.9839	1.0858	1.0837	2.1011	2.6958	4.0253	5.0119	5.6407	5.6407
C2	1.3369		1.4568	2.4672	3.8724	2.1168	2.1190	1.0883	2.1735	2.6921	4.1125	4.4981	4.4981
C3	2.4684	1.4568		1.3386	2.5154	2.7344	3.4570	2.1692	1.0888	2.0966	2.6567	3.2322	3.2322
C4	3.6928	2.4672	1.3386		1.5010	4.0679	4.5841	2.6861	2.1018	1.0893	2.1524	2.1517	2.1517
C5	4.9839	3.8724	2.5154	1.5010		5.1419	5.9553	4.1864	2.7445	2.2110	1.0940	1.0975	1.0975
H6	1.0858	2.1168	2.7344	4.0679	5.1419		1.8472	3.0774	2.5076	4.6343	4.9342	5.8408	5.8408
H7	1.0837	2.1190	3.4570	4.5841	5.9553	1.8472		2.4481	3.7765	4.7354	6.0593	6.5749	6.5749
H8	2.1011	1.0883	2.1692	2.6861	4.1864	3.0774	2.4481		3.1108	2.4505	4.6710	4.7014	4.7014
H9	2.6958	2.1735	1.0888	2.1018	2.7445	2.5076	3.7765	3.1108		3.0649	2.4266	3.5079	3.5079
H10	4.0253	2.6921	2.0966	1.0893	2.2110	4.6343	4.7354	2.4505	3.0649		3.1051	2.5735	2.5735
H11	5.0119	4.1125	2.6567	2.1524	1.0940	4.9342	6.0593	4.6710	2.4266	3.1051		1.7772	1.7772
H12	5.6407	4.4981	3.2322	2.1517	1.0975	5.8408	6.5749	4.7014	3.5079	2.5735	1.7772		1.7662
H13	5.6407	4.4981	3.2322	2.1517	1.0975	5.8408	6.5749	4.7014	3.5079	2.5735	1.7772	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.100	C1	C2	H8	119.722
C2	C1	H6	121.443	C2	C1	H7	121.828
C2	C3	C4	123.860	C2	C3	H9	116.525
C3	C2	H8	116.178	C3	C4	C5	124.616
C3	C4	H10	119.085	C4	C3	H9	119.615
C4	C5	H11	111.111	C4	C5	H12	110.842
C4	C5	H13	110.842	C5	C4	H10	116.300
H6	C1	H7	116.729	H11	C5	H12	108.376
H11	C5	H13	108.376	H12	C5	H13	107.157

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

using model chemistry: mPW1PW91/3-21G

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	-0.429
2	C	-0.224
3	C	-0.216
4	C	-0.198
5	C	-0.676
6	H	0.208
7	H	0.213
8	H	0.215
9	H	0.210
10	H	0.212
11	H	0.224
12	H	0.230
13	H	0.230

	x	y	z	Total
	0.546	-0.181	0.000	0.575
CHELPG
AIM
ESP

<r²>	172.525
(<r²>)^1/2	13.135

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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