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	hartrees
Energy at 0K	-194.246902
Energy at 298.15K	-194.254378
Nuclear repulsion energy	153.144317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3117	15.84
2	A	3158	3038	5.15
3	A	3155	3036	44.32
4	A	3144	3025	3.24
5	A	3138	3019	1.65
6	A	3113	2995	7.78
7	A	3032	2916	28.15
8	A	1719	1654	10.05
9	A	1681	1617	4.67
10	A	1556	1497	9.87
11	A	1505	1447	3.87
12	A	1465	1409	3.62
13	A	1379	1327	2.55
14	A	1362	1310	0.59
15	A	1349	1297	0.80
16	A	1227	1180	1.66
17	A	1107	1065	3.85
18	A	1009	971	7.79
19	A	928	893	6.48
20	A	496	477	0.00
21	A	469	451	0.30
22	A	203	195	1.40
23	A	3071	2954	20.90
24	A	1548	1489	9.03
25	A	1103	1061	1.43
26	A	1060	1019	44.34
27	A	998	960	19.89
28	A	950	914	43.06
29	A	863	830	10.07
30	A	652	627	2.20
31	A	257	247	2.90
32	A	206	198	0.09
33	A	135	130	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-2.417	0.784	0.000
C2	-1.416	-0.107	0.000
C3	0.000	0.247	0.000
C4	0.999	-0.647	0.000
C5	2.465	-0.297	0.000
H6	-2.225	1.853	0.000
H7	-3.457	0.477	0.000
H8	-1.644	-1.171	0.000
H9	0.234	1.311	0.000
H10	0.759	-1.710	0.000
H11	2.611	0.788	0.000
H12	2.968	-0.714	0.883
H13	2.968	-0.714	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3395	2.4759	3.7040	5.0006	1.0864	1.0842	2.1022	2.7032	4.0379	5.0283	5.6586	5.6586
C2	1.3395		1.4599	2.4754	3.8862	2.1199	2.1225	1.0889	2.1758	2.7022	4.1256	4.5132	4.5132
C3	2.4759	1.4599		1.3412	2.5247	2.7439	3.4647	2.1717	1.0893	2.0993	2.6665	3.2422	3.2422
C4	3.7040	2.4754	1.3412		1.5071	4.0801	4.5960	2.6951	2.1026	1.0897	2.1580	2.1586	2.1586
C5	5.0006	3.8862	2.5247	1.5071		5.1597	5.9726	4.2014	2.7505	2.2153	1.0947	1.0984	1.0984
H6	1.0864	2.1199	2.7439	4.0801	5.1597		1.8468	3.0795	2.5181	4.6473	4.9522	5.8595	5.8595
H7	1.0842	2.1225	3.4647	4.5960	5.9726	1.8468		2.4502	3.7842	4.7494	6.0762	6.5937	6.5937
H8	2.1022	1.0889	2.1717	2.6951	4.2014	3.0795	2.4502		3.1131	2.4627	4.6847	4.7181	4.7181
H9	2.7032	2.1758	1.0893	2.1026	2.7505	2.5181	3.7842	3.1131		3.0664	2.4341	3.5149	3.5149
H10	4.0379	2.7022	2.0993	1.0897	2.2153	4.6473	4.7494	2.4627	3.0664		3.1095	2.5791	2.5791
H11	5.0283	4.1256	2.6665	2.1580	1.0947	4.9522	6.0762	4.6847	2.4341	3.1095		1.7783	1.7783
H12	5.6586	4.5132	3.2422	2.1586	1.0984	5.8595	6.5937	4.7181	3.5149	2.5791	1.7783		1.7669
H13	5.6586	4.5132	3.2422	2.1586	1.0984	5.8595	6.5937	4.7181	3.5149	2.5791	1.7783	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.313	C1	C2	H8	119.569
C2	C1	H6	121.471	C2	C1	H7	121.917
C2	C3	C4	124.133	C2	C3	H9	116.439
C3	C2	H8	116.118	C3	C4	C5	124.741
C3	C4	H10	119.085	C4	C3	H9	119.427
C4	C5	H11	111.089	C4	C5	H12	110.912
C4	C5	H13	110.912	C5	C4	H10	116.174
H6	C1	H7	116.612	H11	C5	H12	108.353
H11	C5	H13	108.353	H12	C5	H13	107.081

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

using model chemistry: B3LYP/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	-0.378
2	C	-0.186
3	C	-0.182
4	C	-0.163
5	C	-0.602
6	H	0.181
7	H	0.185
8	H	0.182
9	H	0.177
10	H	0.180
11	H	0.198
12	H	0.204
13	H	0.204

	x	y	z	Total
	0.529	-0.183	0.000	0.560
CHELPG
AIM
ESP

	x	y	z
x	12.977	-2.709	0.000
y	-2.709	7.810	0.000
z	0.000	0.000	3.173

<r²>	173.611
(<r²>)^1/2	13.176

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

using model chemistry: B3LYP/3-21G*

States and conformations

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