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	hartrees
Energy at 0K	-194.032510
Energy at 298.15K	-194.040257
Nuclear repulsion energy	154.472071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3062	17.10
2	A	3294	2999	18.26
3	A	3285	2991	21.08
4	A	3277	2983	5.15
5	A	3273	2980	13.94
6	A	3227	2938	18.14
7	A	3150	2868	46.93
8	A	1876	1707	23.43
9	A	1799	1638	12.78
10	A	1608	1464	7.65
11	A	1569	1428	2.93
12	A	1537	1399	6.01
13	A	1443	1314	2.51
14	A	1425	1298	0.89
15	A	1404	1279	2.76
16	A	1289	1173	1.43
17	A	1165	1060	0.64
18	A	1052	958	7.06
19	A	969	882	4.37
20	A	510	464	0.04
21	A	485	442	0.87
22	A	213	194	2.26
23	A	3191	2905	28.70
24	A	1596	1453	6.11
25	A	1174	1068	4.22
26	A	1139	1037	39.05
27	A	1087	990	34.39
28	A	1052	958	36.26
29	A	936	852	4.87
30	A	705	641	4.32
31	A	274	250	2.39
32	A	226	206	0.13
33	A	139	126	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.423	0.696	0.000
C2	-1.408	-0.148	0.000
C3	0.000	0.253	0.000
C4	1.008	-0.601	0.000
C5	2.458	-0.225	0.000
H6	-2.271	1.760	0.000
H7	-3.439	0.350	0.000
H8	-1.603	-1.207	0.000
H9	0.198	1.311	0.000
H10	0.792	-1.657	0.000
H11	2.589	0.849	0.000
H12	2.961	-0.629	0.873
H13	2.961	-0.629	-0.873

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3203	2.4632	3.6680	4.9671	1.0750	1.0730	2.0717	2.6926	3.9835	5.0142	5.6128	5.6128
C2	1.3203		1.4637	2.4579	3.8665	2.0946	2.0910	1.0765	2.1701	2.6669	4.1193	4.4808	4.4808
C3	2.4632	1.4637		1.3207	2.5039	2.7262	3.4399	2.1679	1.0771	2.0668	2.6568	3.2103	3.2103
C4	3.6680	2.4579	1.3207		1.4978	4.0409	4.5472	2.6809	2.0764	1.0780	2.1451	2.1390	2.1390
C5	4.9671	3.8665	2.5039	1.4978		5.1291	5.9245	4.1783	2.7323	2.1971	1.0822	1.0853	1.0853
H6	1.0750	2.0946	2.7262	4.0409	5.1291		1.8307	3.0412	2.5102	4.5887	4.9449	5.8178	5.8178
H7	1.0730	2.0910	3.4399	4.5472	5.9245	1.8307		2.4064	3.7618	4.6819	6.0481	6.5324	6.5324
H8	2.0717	1.0765	2.1679	2.6809	4.1783	3.0412	2.4064		3.0961	2.4368	4.6693	4.6826	4.6826
H9	2.6926	2.1701	1.0771	2.0764	2.7323	2.5102	3.7618	3.0961		3.0266	2.4347	3.4869	3.4869
H10	3.9835	2.6669	2.0668	1.0780	2.1971	4.5887	4.6819	2.4368	3.0266		3.0840	2.5540	2.5540
H11	5.0142	4.1193	2.6568	2.1451	1.0822	4.9449	6.0481	4.6693	2.4347	3.0840		1.7568	1.7568
H12	5.6128	4.4808	3.2103	2.1390	1.0853	5.8178	6.5324	4.6826	3.4869	2.5540	1.7568		1.7451
H13	5.6128	4.4808	3.2103	2.1390	1.0853	5.8178	6.5324	4.6826	3.4869	2.5540	1.7568	1.7451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.372	C1	C2	H8	119.274
C2	C1	H6	121.635	C2	C1	H7	121.438
C2	C3	C4	123.872	C2	C3	H9	116.498
C3	C2	H8	116.355	C3	C4	C5	125.226
C3	C4	H10	118.649	C4	C3	H9	119.630
C4	C5	H11	111.478	C4	C5	H12	110.794
C4	C5	H13	110.794	C5	C4	H10	116.125
H6	C1	H7	116.928	H11	C5	H12	108.295
H11	C5	H13	108.295	H12	C5	H13	107.028

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

using model chemistry: HF/aug-cc-pVTZ

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	-1.208
2	C	-0.114
3	C	0.065
4	C	-0.517
5	C	-0.788
6	H	0.276
7	H	0.462
8	H	0.293
9	H	0.304
10	H	0.389
11	H	0.293
12	H	0.272
13	H	0.272

	x	y	z	Total
	0.615	-0.196	0.000	0.646
CHELPG
AIM
ESP

	x	y	z
x	14.488	-2.700	0.000
y	-2.700	9.007	0.000
z	0.000	0.000	6.721

<r²>	171.840
(<r²>)^1/2	13.109

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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