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	hartrees
Energy at 0K	-194.126257
Energy at 298.15K	-194.133746
Nuclear repulsion energy	153.622498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3120	13.50
2	A	3177	3039	12.94
3	A	3172	3035	33.67
4	A	3165	3028	3.06
5	A	3157	3021	1.20
6	A	3139	3004	5.08
7	A	3051	2919	23.85
8	A	1737	1662	10.58
9	A	1692	1619	4.68
10	A	1550	1483	11.54
11	A	1498	1434	5.27
12	A	1459	1395	5.63
13	A	1375	1316	2.78
14	A	1357	1298	0.38
15	A	1340	1282	0.75
16	A	1229	1176	1.91
17	A	1112	1064	2.86
18	A	1015	971	10.49
19	A	929	889	6.90
20	A	497	475	0.00
21	A	464	444	0.23
22	A	200	191	1.39
23	A	3102	2968	16.90
24	A	1541	1474	10.78
25	A	1100	1052	2.02
26	A	1060	1014	49.23
27	A	999	956	26.79
28	A	956	914	44.04
29	A	867	829	11.56
30	A	652	624	2.59
31	A	257	246	3.35
32	A	208	199	0.08
33	A	136	130	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-2.408	0.779	0.000
C2	-1.410	-0.111	0.000
C3	0.000	0.247	0.000
C4	0.997	-0.646	0.000
C5	2.454	-0.291	0.000
H6	-2.211	1.846	0.000
H7	-3.447	0.474	0.000
H8	-1.637	-1.175	0.000
H9	0.234	1.310	0.000
H10	0.755	-1.707	0.000
H11	2.593	0.793	0.000
H12	2.958	-0.704	0.882
H13	2.958	-0.704	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3363	2.4659	3.6906	4.9787	1.0853	1.0829	2.1000	2.6945	4.0227	5.0011	5.6363	5.6363
C2	1.3363		1.4550	2.4659	3.8690	2.1139	2.1190	1.0877	2.1728	2.6903	4.1043	4.4958	4.4958
C3	2.4659	1.4550		1.3381	2.5128	2.7285	3.4546	2.1678	1.0883	2.0949	2.6500	3.2299	3.2299
C4	3.6906	2.4659	1.3381		1.5001	4.0617	4.5828	2.6859	2.0993	1.0886	2.1491	2.1512	2.1512
C5	4.9787	3.8690	2.5128	1.5001		5.1316	5.9510	4.1852	2.7379	2.2119	1.0932	1.0966	1.0966
H6	1.0853	2.1139	2.7285	4.0617	5.1316		1.8466	3.0746	2.5026	4.6282	4.9182	5.8308	5.8308
H7	1.0829	2.1190	3.4546	4.5828	5.9510	1.8466		2.4487	3.7745	4.7344	6.0487	6.5719	6.5719
H8	2.1000	1.0877	2.1678	2.6859	4.1852	3.0746	2.4487		3.1098	2.4501	4.6649	4.7019	4.7019
H9	2.6945	2.1728	1.0883	2.0993	2.7379	2.5026	3.7745	3.1098		3.0618	2.4155	3.5010	3.5010
H10	4.0227	2.6903	2.0949	1.0886	2.2119	4.6282	4.7344	2.4501	3.0618		3.1031	2.5762	2.5762
H11	5.0011	4.1043	2.6500	2.1491	1.0932	4.9182	6.0487	4.6649	2.4155	3.1031		1.7757	1.7757
H12	5.6363	4.4958	3.2299	2.1512	1.0966	5.8308	6.5719	4.7019	3.5010	2.5762	1.7757		1.7647
H13	5.6363	4.4958	3.2299	2.1512	1.0966	5.8308	6.5719	4.7019	3.5010	2.5762	1.7757	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.057	C1	C2	H8	119.715
C2	C1	H6	121.259	C2	C1	H7	121.953
C2	C3	C4	123.921	C2	C3	H9	116.627
C3	C2	H8	116.228	C3	C4	C5	124.487
C3	C4	H10	119.017	C4	C3	H9	119.452
C4	C5	H11	110.956	C4	C5	H12	110.923
C4	C5	H13	110.923	C5	C4	H10	116.496
H6	C1	H7	116.788	H11	C5	H12	108.377
H11	C5	H13	108.377	H12	C5	H13	107.151

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

using model chemistry: B1B95/3-21G

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	-0.408
2	C	-0.216
3	C	-0.205
4	C	-0.191
5	C	-0.650
6	H	0.199
7	H	0.204
8	H	0.205
9	H	0.199
10	H	0.202
11	H	0.215
12	H	0.223
13	H	0.223

	x	y	z	Total
	0.536	-0.180	0.000	0.566
CHELPG
AIM
ESP

	x	y	z
x	12.867	-2.662	0.000
y	-2.662	7.781	0.000
z	0.000	0.000	3.177

<r²>	172.244
(<r²>)^1/2	13.124

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

using model chemistry: B1B95/3-21G

States and conformations

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