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	hartrees
Energy at 0K	-194.024364
Energy at 298.15K	-194.032072
HF Energy	-194.024364
Nuclear repulsion energy	154.382434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3064	19.49
2	A	3301	3000	24.82
3	A	3293	2992	20.15
4	A	3284	2984	5.29
5	A	3281	2982	13.74
6	A	3237	2941	19.27
7	A	3159	2870	47.16
8	A	1879	1708	20.62
9	A	1805	1640	11.62
10	A	1612	1464	7.86
11	A	1571	1428	2.90
12	A	1539	1398	5.94
13	A	1447	1315	2.47
14	A	1430	1299	0.64
15	A	1407	1279	2.41
16	A	1289	1171	1.86
17	A	1164	1058	0.81
18	A	1053	957	6.54
19	A	970	881	3.66
20	A	511	464	0.03
21	A	487	443	0.77
22	A	214	194	1.95
23	A	3203	2910	32.69
24	A	1599	1453	7.38
25	A	1172	1065	5.11
26	A	1135	1032	41.30
27	A	1081	982	40.45
28	A	1053	957	36.35
29	A	929	844	4.26
30	A	700	636	4.24
31	A	268	244	3.05
32	A	216	196	0.01
33	A	133	121	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-2.425	0.693	0.000
C2	-1.409	-0.150	0.000
C3	0.000	0.252	0.000
C4	1.009	-0.600	0.000
C5	2.460	-0.221	0.000
H6	-2.276	1.759	0.000
H7	-3.441	0.346	0.000
H8	-1.603	-1.210	0.000
H9	0.196	1.312	0.000
H10	0.796	-1.658	0.000
H11	2.588	0.855	0.000
H12	2.963	-0.624	0.874
H13	2.963	-0.624	-0.874

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3200	2.4647	3.6696	4.9694	1.0761	1.0741	2.0727	2.6934	3.9876	5.0157	5.6152	5.6152
C2	1.3200		1.4651	2.4599	3.8694	2.0963	2.0920	1.0777	2.1713	2.6715	4.1215	4.4838	4.4838
C3	2.4647	1.4651		1.3206	2.5048	2.7297	3.4427	2.1695	1.0784	2.0688	2.6576	3.2112	3.2112
C4	3.6696	2.4599	1.3206		1.4990	4.0444	4.5502	2.6829	2.0775	1.0792	2.1466	2.1404	2.1404
C5	4.9694	3.8694	2.5048	1.4990		5.1330	5.9284	4.1816	2.7337	2.1981	1.0833	1.0861	1.0861
H6	1.0761	2.0963	2.7297	4.0444	5.1330		1.8313	3.0440	2.5125	4.5947	4.9477	5.8217	5.8217
H7	1.0741	2.0920	3.4427	4.5502	5.9284	1.8313		2.4083	3.7639	4.6875	6.0511	6.5364	6.5364
H8	2.0727	1.0777	2.1695	2.6829	4.1816	3.0440	2.4083		3.0982	2.4408	4.6723	4.6860	4.6860
H9	2.6934	2.1713	1.0784	2.0775	2.7337	2.5125	3.7639	3.0982		3.0297	2.4352	3.4883	3.4883
H10	3.9876	2.6715	2.0688	1.0792	2.1981	4.5947	4.6875	2.4408	3.0297		3.0860	2.5548	2.5548
H11	5.0157	4.1215	2.6576	2.1466	1.0833	4.9477	6.0511	4.6723	2.4352	3.0860		1.7582	1.7582
H12	5.6152	4.4838	3.2112	2.1404	1.0861	5.8217	6.5364	4.6860	3.4883	2.5548	1.7582		1.7475
H13	5.6152	4.4838	3.2112	2.1404	1.0861	5.8217	6.5364	4.6860	3.4883	2.5548	1.7582	1.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.412	C1	C2	H8	119.301
C2	C1	H6	121.733	C2	C1	H7	121.475
C2	C3	C4	123.943	C2	C3	H9	116.402
C3	C2	H8	116.287	C3	C4	C5	125.213
C3	C4	H10	118.755	C4	C3	H9	119.654
C4	C5	H11	111.450	C4	C5	H12	110.772
C4	C5	H13	110.772	C5	C4	H10	116.032
H6	C1	H7	116.792	H11	C5	H12	108.286
H11	C5	H13	108.286	H12	C5	H13	107.123

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

using model chemistry: HF/TZVP

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	-0.283
2	C	-0.048
3	C	-0.137
4	C	-0.052
5	C	-0.286
6	H	0.102
7	H	0.103
8	H	0.107
9	H	0.108
10	H	0.108
11	H	0.098
12	H	0.090
13	H	0.090

	x	y	z	Total
	0.587	-0.207	0.000	0.622
CHELPG
AIM
ESP

	x	y	z
x	13.757	-3.105	0.000
y	-3.105	8.642	0.000
z	0.000	0.000	5.679

<r²>	172.045
(<r²>)^1/2	13.117

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

using model chemistry: HF/TZVP

States and conformations

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