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	hartrees
Energy at 0K	-195.159633
Energy at 298.15K	-195.167006
Nuclear repulsion energy	151.799763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3147	27.89
2	A	3085	3061	7.34
3	A	3071	3047	83.63
4	A	3060	3037	5.11
5	A	3056	3033	1.71
6	A	3035	3012	9.72
7	A	2943	2921	49.24
8	A	1666	1653	13.07
9	A	1627	1614	4.00
10	A	1498	1487	8.58
11	A	1457	1446	3.26
12	A	1421	1410	1.97
13	A	1336	1325	2.65
14	A	1317	1307	1.23
15	A	1307	1297	1.36
16	A	1205	1196	1.14
17	A	1087	1078	0.87
18	A	990	983	9.86
19	A	906	899	6.50
20	A	479	476	0.00
21	A	452	449	0.30
22	A	196	194	1.39
23	A	2986	2963	32.97
24	A	1486	1475	7.67
25	A	1063	1055	0.37
26	A	1030	1023	35.90
27	A	967	960	9.21
28	A	908	901	40.22
29	A	837	831	8.72
30	A	638	634	1.11
31	A	257	255	2.03
32	A	205	203	0.07
33	A	138	137	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.431	0.830	0.000
C2	-1.426	-0.081	0.000
C3	0.000	0.250	0.000
C4	1.003	-0.667	0.000
C5	2.480	-0.344	0.000
H6	-2.232	1.907	0.000
H7	-3.482	0.531	0.000
H8	-1.673	-1.151	0.000
H9	0.254	1.320	0.000
H10	0.742	-1.735	0.000
H11	2.658	0.744	0.000
H12	2.987	-0.773	0.886
H13	2.987	-0.773	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3571	2.4994	3.7469	5.0495	1.0948	1.0924	2.1216	2.7292	4.0807	5.0899	5.7192	5.7192
C2	1.3571		1.4636	2.4987	3.9142	2.1451	2.1457	1.0984	2.1867	2.7268	4.1661	4.5532	4.5532
C3	2.4994	1.4636		1.3598	2.5501	2.7792	3.4933	2.1826	1.0987	2.1197	2.7034	3.2791	3.2791
C4	3.7469	2.4987	1.3598		1.5113	4.1342	4.6428	2.7198	2.1235	1.0992	2.1748	2.1748	2.1748
C5	5.0495	3.9142	2.5501	1.5113		5.2216	6.0258	4.2305	2.7790	2.2256	1.1029	1.1072	1.1072
H6	1.0948	2.1451	2.7792	4.1342	5.2216		1.8586	3.1086	2.5540	4.7019	5.0260	5.9328	5.9328
H7	1.0924	2.1457	3.4933	4.6428	6.0258	1.8586		2.4706	3.8179	4.7940	6.1436	6.6581	6.6581
H8	2.1216	1.0984	2.1826	2.7198	4.2305	3.1086	2.4706		3.1332	2.4849	4.7276	4.7583	4.7583
H9	2.7292	2.1867	1.0987	2.1235	2.7790	2.5540	3.8179	3.1332		3.0933	2.4721	3.5542	3.5542
H10	4.0807	2.7268	2.1197	1.0992	2.2256	4.7019	4.7940	2.4849	3.0933		3.1331	2.5978	2.5978
H11	5.0899	4.1661	2.7034	2.1748	1.1029	5.0260	6.1436	4.7276	2.4721	3.1331		1.7874	1.7874
H12	5.7192	4.5532	3.2791	2.1748	1.1072	5.9328	6.6581	4.7583	3.5542	2.5978	1.7874		1.7723
H13	5.7192	4.5532	3.2791	2.1748	1.1072	5.9328	6.6581	4.7583	3.5542	2.5978	1.7874	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.727	C1	C2	H8	119.163
C2	C1	H6	121.685	C2	C1	H7	121.948
C2	C3	C4	124.463	C2	C3	H9	116.444
C3	C2	H8	116.111	C3	C4	C5	125.211
C3	C4	H10	118.706	C4	C3	H9	119.093
C4	C5	H11	111.640	C4	C5	H12	111.376
C4	C5	H13	111.376	C5	C4	H10	116.083
H6	C1	H7	116.367	H11	C5	H12	107.942
H11	C5	H13	107.942	H12	C5	H13	106.326

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

using model chemistry: BLYP/6-31G

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	-0.286
2	C	-0.036
3	C	-0.065
4	C	-0.073
5	C	-0.422
6	H	0.105
7	H	0.106
8	H	0.091
9	H	0.087
10	H	0.094
11	H	0.130
12	H	0.135
13	H	0.135

	x	y	z	Total
	0.601	-0.226	0.000	0.642
CHELPG
AIM
ESP

<r²>	176.709
(<r²>)^1/2	13.293

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

using model chemistry: BLYP/6-31G

States and conformations

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