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	hartrees
Energy at 0K	-31.971261
Energy at 298.15K	-31.979004
Nuclear repulsion energy	82.976279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3431	3093	58.26
2	A	3360	3029	29.51
3	A	3348	3018	32.23
4	A	3337	3008	57.91
5	A	3333	3004	8.10
6	A	3293	2969	35.23
7	A	3199	2883	81.88
8	A	1881	1695	18.43
9	A	1795	1618	13.00
10	A	1632	1471	10.33
11	A	1584	1428	2.74
12	A	1565	1411	5.67
13	A	1461	1317	3.01
14	A	1446	1303	1.10
15	A	1423	1283	0.94
16	A	1312	1183	1.84
17	A	1189	1072	1.61
18	A	1070	964	9.00
19	A	983	886	3.11
20	A	509	458	0.03
21	A	485	437	0.72
22	A	211	190	1.59
23	A	3262	2941	67.75
24	A	1620	1460	11.95
25	A	1198	1080	4.54
26	A	1169	1054	60.35
27	A	1134	1022	43.53
28	A	1081	974	66.10
29	A	972	876	8.58
30	A	720	649	4.43
31	A	274	247	4.85
32	A	215	194	0.13
33	A	144	130	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.385	1.011	0.000
C2	-1.464	0.018	0.000
C3	0.000	0.252	0.000
C4	0.921	-0.740	0.000
C5	2.424	-0.524	0.000
H6	-2.096	2.053	0.000
H7	-3.444	0.799	0.000
H8	-1.789	-1.013	0.000
H9	0.323	1.285	0.000
H10	0.582	-1.769	0.000
H11	2.671	0.536	0.000
H12	2.883	-0.981	0.879
H13	2.883	-0.981	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3544	2.5027	3.7415	5.0480	1.0809	1.0798	2.1105	2.7218	4.0662	5.0779	5.7004	5.7004
C2	1.3544		1.4826	2.5030	3.9256	2.1309	2.1279	1.0814	2.1906	2.7168	4.1672	4.5463	4.5463
C3	2.5027	1.4826		1.3543	2.5453	2.7635	3.4866	2.1915	1.0818	2.1036	2.6859	3.2568	3.2568
C4	3.7415	2.5030	1.3543		1.5181	4.1120	4.6283	2.7241	2.1115	1.0831	2.1657	2.1632	2.1632
C5	5.0480	3.9256	2.5453	1.5181		5.2034	6.0148	4.2413	2.7722	2.2229	1.0887	1.0919	1.0919
H6	1.0809	2.1309	2.7635	4.1120	5.2034		1.8406	3.0817	2.5386	4.6672	5.0027	5.8971	5.8971
H7	1.0798	2.1279	3.4866	4.6283	6.0148	1.8406		2.4539	3.7979	4.7751	6.1200	6.6308	6.6308
H8	2.1105	1.0814	2.1915	2.7241	4.2413	3.0817	2.4539		3.1213	2.4888	4.7214	4.7542	4.7542
H9	2.7218	2.1906	1.0818	2.1115	2.7722	2.5386	3.7979	3.1213		3.0647	2.4641	3.5300	3.5300
H10	4.0662	2.7168	2.1036	1.0831	2.2229	4.6672	4.7751	2.4888	3.0647		3.1106	2.5858	2.5858
H11	5.0779	4.1672	2.6859	2.1657	1.0887	5.0027	6.1200	4.7214	2.4641	3.1106		1.7665	1.7665
H12	5.7004	4.5463	3.2568	2.1632	1.0919	5.8971	6.6308	4.7542	3.5300	2.5858	1.7665		1.7578
H13	5.7004	4.5463	3.2568	2.1632	1.0919	5.8971	6.6308	4.7542	3.5300	2.5858	1.7665	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.742	C1	C2	H8	119.678
C2	C1	H6	121.691	C2	C1	H7	121.487
C2	C3	C4	123.775	C2	C3	H9	116.475
C3	C2	H8	116.580	C3	C4	C5	124.681
C3	C4	H10	118.895	C4	C3	H9	119.750
C4	C5	H11	111.289	C4	C5	H12	110.890
C4	C5	H13	110.890	C5	C4	H10	116.424
H6	C1	H7	116.823	H11	C5	H12	108.211
H11	C5	H13	108.211	H12	C5	H13	107.201

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.611
2	C	0.029
3	C	-0.194
4	C	-0.289
5	C	-0.361
6	H	0.171
7	H	0.168
8	H	0.240
9	H	0.266
10	H	0.229
11	H	0.131
12	H	0.110
13	H	0.110

	x	y	z	Total
	0.600	-0.322	0.000	0.681
CHELPG
AIM
ESP

	x	y	z
x	12.553	-4.140	0.000
y	-4.140	8.962	0.000
z	0.000	0.000	4.334

<r²>	143.768
(<r²>)^1/2	11.990

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

using model chemistry: HF/CEP-31G

States and conformations

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