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	hartrees
Energy at 0K	-195.157189
Energy at 298.15K	-195.150085
HF Energy	-195.329021
Nuclear repulsion energy	153.480628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3120	13.38
2	A	3148	3038	3.05
3	A	3139	3030	53.49
4	A	3131	3022	7.00
5	A	3127	3017	0.62
6	A	3105	2996	8.41
7	A	3015	2910	35.87
8	A	1727	1666	14.82
9	A	1676	1618	3.92
10	A	1491	1438	6.56
11	A	1456	1405	4.16
12	A	1411	1361	3.15
13	A	1339	1292	2.95
14	A	1322	1276	0.31
15	A	1297	1251	2.47
16	A	1210	1167	0.92
17	A	1100	1061	0.06
18	A	991	956	9.46
19	A	906	875	6.31
20	A	483	467	0.01
21	A	450	434	0.48
22	A	195	188	1.83
23	A	3059	2952	20.86
24	A	1477	1426	4.91
25	A	1065	1027	3.32
26	A	1058	1021	23.09
27	A	997	962	5.11
28	A	928	895	29.96
29	A	854	824	5.19
30	A	654	631	1.04
31	A	263	254	1.49
32	A	215	208	0.05
33	A	140	135	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.412	0.792	0.000
C2	-1.411	-0.095	0.000
C3	0.000	0.248	0.000
C4	0.997	-0.645	0.000
C5	2.457	-0.314	0.000
H6	-2.222	1.861	0.000
H7	-3.451	0.483	0.000
H8	-1.644	-1.159	0.000
H9	0.240	1.312	0.000
H10	0.744	-1.705	0.000
H11	2.625	0.766	0.000
H12	2.961	-0.738	0.878
H13	2.961	-0.738	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3369	2.4722	3.6994	4.9925	1.0862	1.0839	2.0967	2.7026	4.0243	5.0370	5.6548	5.6548
C2	1.3369		1.4522	2.4703	3.8740	2.1174	2.1198	1.0895	2.1693	2.6904	4.1272	4.5054	4.5054
C3	2.4722	1.4522		1.3390	2.5203	2.7455	3.4587	2.1641	1.0901	2.0907	2.6758	3.2420	3.2420
C4	3.6994	2.4703	1.3390		1.4966	4.0798	4.5886	2.6904	2.0982	1.0901	2.1548	2.1531	2.1531
C5	4.9925	3.8740	2.5203	1.4966		5.1597	5.9609	4.1866	2.7488	2.2066	1.0938	1.0977	1.0977
H6	1.0862	2.1174	2.7455	4.0798	5.1597		1.8467	3.0753	2.5228	4.6387	4.9692	5.8641	5.8641
H7	1.0839	2.1198	3.4587	4.5886	5.9609	1.8467		2.4415	3.7830	4.7311	6.0825	6.5855	6.5855
H8	2.0967	1.0895	2.1641	2.6904	4.1866	3.0753	2.4415		3.1073	2.4494	4.6831	4.7064	4.7064
H9	2.7026	2.1693	1.0901	2.0982	2.7488	2.5228	3.7830	3.1073		3.0589	2.4463	3.5176	3.5176
H10	4.0243	2.6904	2.0907	1.0901	2.2066	4.6387	4.7311	2.4494	3.0589		3.1064	2.5733	2.5733
H11	5.0370	4.1272	2.6758	2.1548	1.0938	4.9692	6.0825	4.6831	2.4463	3.1064		1.7741	1.7741
H12	5.6548	4.5054	3.2420	2.1531	1.0977	5.8641	6.5855	4.7064	3.5176	2.5733	1.7741		1.7564
H13	5.6548	4.5054	3.2420	2.1531	1.0977	5.8641	6.5855	4.7064	3.5176	2.5733	1.7741	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.685	C1	C2	H8	119.579
C2	C1	H6	121.662	C2	C1	H7	121.852
C2	C3	C4	124.306	C2	C3	H9	116.056
C3	C2	H8	115.736	C3	C4	C5	125.330
C3	C4	H10	118.749	C4	C3	H9	119.638
C4	C5	H11	111.465	C4	C5	H12	111.128
C4	C5	H13	111.128	C5	C4	H10	115.921
H6	C1	H7	116.486	H11	C5	H12	108.181
H11	C5	H13	108.181	H12	C5	H13	106.562

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

using model chemistry: G4

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	-0.338
2	C	0.013
3	C	-0.036
4	C	-0.045
5	C	-0.428
6	H	0.103
7	H	0.112
8	H	0.083
9	H	0.077
10	H	0.083
11	H	0.121
12	H	0.128
13	H	0.128

	x	y	z	Total
	0.561	-0.210	0.000	0.599
CHELPG
AIM
ESP

<r²>	173.066
(<r²>)^1/2	13.155

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

using model chemistry: G4

States and conformations

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