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	hartrees
Energy at 0K	-195.201564
Energy at 298.15K	-195.208949
HF Energy	-195.201564
Nuclear repulsion energy	153.544600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3104	11.66
2	A	3188	3019	6.10
3	A	3183	3014	45.63
4	A	3180	3011	0.37
5	A	3173	3004	1.28
6	A	3156	2989	7.65
7	A	3064	2902	26.23
8	A	1784	1690	12.71
9	A	1723	1632	3.01
10	A	1521	1440	7.84
11	A	1473	1395	3.03
12	A	1438	1362	3.51
13	A	1348	1277	2.22
14	A	1335	1264	0.04
15	A	1302	1233	2.36
16	A	1223	1158	1.01
17	A	1121	1061	0.10
18	A	996	943	8.95
19	A	917	868	5.02
20	A	485	459	0.00
21	A	451	427	0.41
22	A	193	183	1.71
23	A	3125	2959	16.56
24	A	1507	1427	6.93
25	A	1078	1021	1.42
26	A	1061	1005	32.51
27	A	1003	950	11.53
28	A	955	905	39.28
29	A	859	813	5.47
30	A	659	624	1.60
31	A	262	248	2.14
32	A	203	192	0.04
33	A	121	114	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-2.417	0.755	0.000
C2	-1.411	-0.123	0.000
C3	0.000	0.252	0.000
C4	1.003	-0.631	0.000
C5	2.458	-0.275	0.000
H6	-2.232	1.826	0.000
H7	-3.454	0.436	0.000
H8	-1.626	-1.191	0.000
H9	0.222	1.320	0.000
H10	0.762	-1.695	0.000
H11	2.600	0.809	0.000
H12	2.965	-0.687	0.880
H13	2.965	-0.687	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3349	2.4691	3.6908	4.9832	1.0871	1.0848	2.1003	2.6995	4.0135	5.0177	5.6408	5.6408
C2	1.3349		1.4601	2.4676	3.8725	2.1144	2.1178	1.0899	2.1793	2.6823	4.1181	4.4990	4.4990
C3	2.4691	1.4601		1.3367	2.5142	2.7312	3.4590	2.1743	1.0909	2.0906	2.6591	3.2320	3.2320
C4	3.6908	2.4676	1.3367		1.4978	4.0627	4.5834	2.6888	2.1017	1.0908	2.1503	2.1503	2.1503
C5	4.9832	3.8725	2.5142	1.4978		5.1395	5.9550	4.1862	2.7465	2.2122	1.0935	1.0961	1.0961
H6	1.0871	2.1144	2.7312	4.0627	5.1395		1.8510	3.0771	2.5061	4.6217	4.9380	5.8393	5.8393
H7	1.0848	2.1178	3.4590	4.5834	5.9550	1.8510		2.4466	3.7813	4.7238	6.0657	6.5753	6.5753
H8	2.1003	1.0899	2.1743	2.6888	4.1862	3.0771	2.4466		3.1182	2.4410	4.6759	4.7016	4.7016
H9	2.6995	2.1793	1.0909	2.1017	2.7465	2.5061	3.7813	3.1182		3.0627	2.4319	3.5106	3.5106
H10	4.0135	2.6823	2.0906	1.0908	2.2122	4.6217	4.7238	2.4410	3.0627		3.1063	2.5771	2.5771
H11	5.0177	4.1181	2.6591	2.1503	1.0935	4.9380	6.0657	4.6759	2.4319	3.1063		1.7742	1.7742
H12	5.6408	4.4990	3.2320	2.1503	1.0961	5.8393	6.5753	4.7016	3.5106	2.5771	1.7742		1.7607
H13	5.6408	4.4990	3.2320	2.1503	1.0961	5.8393	6.5753	4.7016	3.5106	2.5771	1.7742	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.049	C1	C2	H8	119.695
C2	C1	H6	121.278	C2	C1	H7	121.807
C2	C3	C4	123.784	C2	C3	H9	116.625
C3	C2	H8	116.256	C3	C4	C5	124.895
C3	C4	H10	118.559	C4	C3	H9	119.591
C4	C5	H11	111.202	C4	C5	H12	111.046
C4	C5	H13	111.046	C5	C4	H10	116.546
H6	C1	H7	116.916	H11	C5	H12	108.255
H11	C5	H13	108.255	H12	C5	H13	106.872

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

using model chemistry: M06-2X/6-31G*

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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Number	Element	Mulliken
1	C	-0.394
2	C	-0.093
3	C	-0.130
4	C	-0.144
5	C	-0.526
6	H	0.158
7	H	0.163
8	H	0.152
9	H	0.146
10	H	0.151
11	H	0.169
12	H	0.175
13	H	0.175

	x	y	z	Total
	0.495	-0.186	0.000	0.529
CHELPG
AIM
ESP

	x	y	z
x	13.063	-2.578	0.000
y	-2.578	8.163	0.000
z	0.000	0.000	3.825

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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