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	hartrees
Energy at 0K	-195.283941
Energy at 298.15K	-195.291369
Nuclear repulsion energy	152.122823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3136	29.92
2	A	3165	3042	49.35
3	A	3159	3037	31.31
4	A	3150	3028	7.37
5	A	3147	3025	7.22
6	A	3128	3006	10.02
7	A	3023	2906	42.64
8	A	1720	1654	20.08
9	A	1663	1599	10.50
10	A	1515	1456	14.19
11	A	1473	1416	7.99
12	A	1441	1385	8.16
13	A	1345	1293	2.85
14	A	1322	1271	0.66
15	A	1309	1258	0.34
16	A	1223	1176	3.05
17	A	1112	1069	0.82
18	A	1004	965	15.58
19	A	919	884	7.66
20	A	484	465	0.00
21	A	455	438	0.45
22	A	197	190	1.47
23	A	3089	2969	33.41
24	A	1505	1447	14.18
25	A	1082	1040	0.11
26	A	1054	1013	56.81
27	A	1003	964	70.44
28	A	974	936	41.51
29	A	864	831	11.45
30	A	655	630	2.81
31	A	261	251	3.38
32	A	201	193	0.25
33	A	139	134	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-2.444	0.784	0.000
C2	-1.421	-0.105	0.000
C3	0.000	0.259	0.000
C4	1.012	-0.645	0.000
C5	2.483	-0.307	0.000
H6	-2.266	1.859	0.000
H7	-3.482	0.461	0.000
H8	-1.645	-1.174	0.000
H9	0.233	1.326	0.000
H10	0.761	-1.709	0.000
H11	2.646	0.777	0.000
H12	2.986	-0.729	0.883
H13	2.986	-0.729	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3558	2.4998	3.7400	5.0463	1.0891	1.0870	2.1152	2.7315	4.0607	5.0903	5.7055	5.7055
C2	1.3558		1.4665	2.4918	3.9085	2.1379	2.1381	1.0925	2.1869	2.7078	4.1613	4.5371	4.5371
C3	2.4998	1.4665		1.3572	2.5465	2.7737	3.4880	2.1818	1.0920	2.1104	2.6964	3.2666	3.2666
C4	3.7400	2.4918	1.3572		1.5092	4.1249	4.6284	2.7090	2.1196	1.0932	2.1666	2.1640	2.1640
C5	5.0463	3.9085	2.5465	1.5092		5.2194	6.0143	4.2177	2.7800	2.2205	1.0965	1.1002	1.1002
H6	1.0891	2.1379	2.7737	4.1249	5.2194		1.8521	3.0958	2.5553	4.6789	5.0299	5.9209	5.9209
H7	1.0870	2.1381	3.4880	4.6284	6.0143	1.8521		2.4600	3.8145	4.7662	6.1365	6.6356	6.6356
H8	2.1152	1.0925	2.1818	2.7090	4.2177	3.0958	2.4600		3.1270	2.4646	4.7139	4.7351	4.7351
H9	2.7315	2.1869	1.0920	2.1196	2.7800	2.5553	3.8145	3.1270		3.0809	2.4748	3.5468	3.5468
H10	4.0607	2.7078	2.1104	1.0932	2.2205	4.6789	4.7662	2.4646	3.0809		3.1204	2.5867	2.5867
H11	5.0903	4.1613	2.6964	2.1666	1.0965	5.0299	6.1365	4.7139	2.4748	3.1204		1.7784	1.7784
H12	5.7055	4.5371	3.2666	2.1640	1.1002	5.9209	6.6356	4.7351	3.5468	2.5867	1.7784		1.7657
H13	5.7055	4.5371	3.2666	2.1640	1.1002	5.9209	6.6356	4.7351	3.5468	2.5867	1.7784	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.639	C1	C2	H8	119.131
C2	C1	H6	121.574	C2	C1	H7	121.756
C2	C3	C4	123.831	C2	C3	H9	116.704
C3	C2	H8	116.229	C3	C4	C5	125.265
C3	C4	H10	118.514	C4	C3	H9	119.465
C4	C5	H11	111.518	C4	C5	H12	111.087
C4	C5	H13	111.087	C5	C4	H10	116.221
H6	C1	H7	116.670	H11	C5	H12	108.111
H11	C5	H13	108.111	H12	C5	H13	106.736

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

using model chemistry: B3LYP/LANL2DZ

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	-0.577
2	C	-0.061
3	C	-0.197
4	C	-0.144
5	C	-0.688
6	H	0.207
7	H	0.206
8	H	0.204
9	H	0.218
10	H	0.203
11	H	0.209
12	H	0.210
13	H	0.210

	x	y	z	Total
	0.706	-0.265	0.000	0.754
CHELPG
AIM
ESP

	x	y	z
x	13.693	-3.108	0.000
y	-3.108	7.998	0.000
z	0.000	0.000	4.130

<r²>	175.998
(<r²>)^1/2	13.266

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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