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	hartrees
Energy at 0K	-32.047237
Energy at 298.15K	-32.054919
Nuclear repulsion energy	83.113480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3417	3068	41.65
2	A	3359	3016	23.18
3	A	3346	3005	24.60
4	A	3336	2995	50.69
5	A	3331	2992	7.48
6	A	3294	2958	30.06
7	A	3211	2884	72.08
8	A	1899	1706	16.13
9	A	1817	1631	10.76
10	A	1620	1455	7.02
11	A	1567	1407	0.52
12	A	1546	1389	10.47
13	A	1437	1291	1.96
14	A	1428	1282	1.17
15	A	1392	1250	4.60
16	A	1291	1159	1.15
17	A	1173	1053	0.24
18	A	1046	939	7.56
19	A	966	867	2.55
20	A	501	450	0.04
21	A	474	426	0.86
22	A	207	186	2.04
23	A	3264	2931	55.70
24	A	1609	1445	7.25
25	A	1175	1055	23.00
26	A	1158	1040	50.33
27	A	1114	1001	10.66
28	A	1042	936	59.55
29	A	945	849	6.19
30	A	708	636	3.92
31	A	273	245	3.65
32	A	224	201	0.12
33	A	145	130	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.382	0.994	0.000
C2	-1.461	0.008	0.000
C3	0.000	0.253	0.000
C4	0.922	-0.731	0.000
C5	2.421	-0.508	0.000
H6	-2.096	2.039	0.000
H7	-3.442	0.775	0.000
H8	-1.783	-1.026	0.000
H9	0.319	1.289	0.000
H10	0.584	-1.762	0.000
H11	2.663	0.555	0.000
H12	2.880	-0.966	0.880
H13	2.880	-0.966	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3486	2.4946	3.7269	5.0325	1.0831	1.0821	2.1069	2.7165	4.0491	5.0636	5.6834	5.6834
C2	1.3486		1.4817	2.4951	3.9167	2.1272	2.1235	1.0833	2.1927	2.7055	4.1600	4.5353	4.5353
C3	2.4946	1.4817		1.3481	2.5378	2.7539	3.4811	2.1943	1.0840	2.0980	2.6796	3.2485	3.2485
C4	3.7269	2.4951	1.3481		1.5160	4.0963	4.6159	2.7208	2.1082	1.0849	2.1645	2.1596	2.1596
C5	5.0325	3.9167	2.5378	1.5160		5.1858	6.0016	4.2361	2.7659	2.2242	1.0901	1.0931	1.0931
H6	1.0831	2.1272	2.7539	4.0963	5.1858		1.8458	3.0807	2.5285	4.6511	4.9847	5.8790	5.8790
H7	1.0821	2.1235	3.4811	4.6159	6.0016	1.8458		2.4484	3.7951	4.7588	6.1082	6.6156	6.6156
H8	2.1069	1.0833	2.1943	2.7208	4.2361	3.0807	2.4484		3.1266	2.4793	4.7185	4.7456	4.7456
H9	2.7165	2.1927	1.0840	2.1082	2.7659	2.5285	3.7951	3.1266		3.0627	2.4563	3.5241	3.5241
H10	4.0491	2.7055	2.0980	1.0849	2.2242	4.6511	4.7588	2.4793	3.0627		3.1127	2.5841	2.5841
H11	5.0636	4.1600	2.6796	2.1645	1.0901	4.9847	6.1082	4.7185	2.4563	3.1127		1.7707	1.7707
H12	5.6834	4.5353	3.2485	2.1596	1.0931	5.8790	6.6156	4.7456	3.5241	2.5841	1.7707		1.7604
H13	5.6834	4.5353	3.2485	2.1596	1.0931	5.8790	6.6156	4.7456	3.5241	2.5841	1.7707	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.555	C1	C2	H8	119.674
C2	C1	H6	121.657	C2	C1	H7	121.376
C2	C3	C4	123.635	C2	C3	H9	116.578
C3	C2	H8	116.771	C3	C4	C5	124.666
C3	C4	H10	118.756	C4	C3	H9	119.787
C4	C5	H11	111.257	C4	C5	H12	110.689
C4	C5	H13	110.689	C5	C4	H10	116.578
H6	C1	H7	116.967	H11	C5	H12	108.401
H11	C5	H13	108.401	H12	C5	H13	107.273

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	-0.659
2	C	0.008
3	C	-0.222
4	C	-0.349
5	C	-0.331
6	H	0.192
7	H	0.193
8	H	0.267
9	H	0.289
10	H	0.255
11	H	0.134
12	H	0.111
13	H	0.111

	x	y	z	Total
	0.540	-0.280	0.000	0.608
CHELPG
AIM
ESP

	x	y	z
x	12.685	-3.904	0.000
y	-3.904	8.823	0.000
z	0.000	0.000	4.573

<r²>	142.933
(<r²>)^1/2	11.955

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)-)