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	hartrees
Energy at 0K	-195.268408
Energy at 298.15K	-195.275842
Nuclear repulsion energy	153.652439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3119	13.24
2	A	3187	3033	5.26
3	A	3180	3026	49.36
4	A	3174	3020	9.91
5	A	3169	3016	0.88
6	A	3153	3000	5.71
7	A	3054	2906	34.16
8	A	1763	1677	15.22
9	A	1707	1624	4.21
10	A	1505	1432	8.35
11	A	1465	1394	4.70
12	A	1425	1356	3.16
13	A	1345	1280	2.44
14	A	1331	1266	0.18
15	A	1302	1238	2.14
16	A	1225	1165	1.28
17	A	1120	1066	0.02
18	A	998	949	11.28
19	A	918	873	6.73
20	A	487	463	0.00
21	A	453	431	0.39
22	A	196	187	1.79
23	A	3114	2963	19.42
24	A	1492	1419	7.43
25	A	1068	1016	0.64
26	A	1057	1006	36.88
27	A	992	944	9.21
28	A	931	885	39.25
29	A	851	809	6.68
30	A	651	619	1.30
31	A	261	248	2.19
32	A	212	202	0.04
33	A	137	131	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.410	0.784	0.000
C2	-1.408	-0.102	0.000
C3	0.000	0.251	0.000
C4	0.999	-0.642	0.000
C5	2.452	-0.306	0.000
H6	-2.220	1.853	0.000
H7	-3.448	0.471	0.000
H8	-1.639	-1.166	0.000
H9	0.238	1.314	0.000
H10	0.746	-1.702	0.000
H11	2.615	0.774	0.000
H12	2.956	-0.726	0.878
H13	2.956	-0.726	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3374	2.4684	3.6953	4.9831	1.0858	1.0836	2.0968	2.7004	4.0174	5.0252	5.6434	5.6434
C2	1.3374		1.4517	2.4669	3.8658	2.1168	2.1184	1.0888	2.1712	2.6832	4.1175	4.4953	4.4953
C3	2.4684	1.4517		1.3399	2.5147	2.7377	3.4546	2.1667	1.0895	2.0905	2.6668	3.2348	3.2348
C4	3.6953	2.4669	1.3399		1.4918	4.0727	4.5837	2.6895	2.0992	1.0897	2.1490	2.1468	2.1468
C5	4.9831	3.8658	2.5147	1.4918		5.1469	5.9508	4.1809	2.7439	2.2049	1.0923	1.0958	1.0958
H6	1.0858	2.1168	2.7377	4.0727	5.1469		1.8484	3.0743	2.5161	4.6296	4.9539	5.8493	5.8493
H7	1.0836	2.1184	3.4546	4.5837	5.9508	1.8484		2.4393	3.7805	4.7230	6.0702	6.5736	6.5736
H8	2.0968	1.0888	2.1667	2.6895	4.1809	3.0743	2.4393		3.1103	2.4444	4.6757	4.6992	4.6992
H9	2.7004	2.1712	1.0895	2.0992	2.7439	2.5161	3.7805	3.1103		3.0587	2.4379	3.5104	3.5104
H10	4.0174	2.6832	2.0905	1.0897	2.2049	4.6296	4.7230	2.4444	3.0587		3.1026	2.5710	2.5710
H11	5.0252	4.1175	2.6668	2.1490	1.0923	4.9539	6.0702	4.6757	2.4379	3.1026		1.7712	1.7712
H12	5.6434	4.4953	3.2348	2.1468	1.0958	5.8493	6.5736	4.6992	3.5104	2.5710	1.7712		1.7554
H13	5.6434	4.4953	3.2348	2.1468	1.0958	5.8493	6.5736	4.6992	3.5104	2.5710	1.7712	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.452	C1	C2	H8	119.230
C2	C1	H6	121.394	C2	C1	H7	121.739
C2	C3	C4	124.132	C2	C3	H9	116.669
C3	C2	H8	116.318	C3	C4	C5	125.173
C3	C4	H10	118.367	C4	C3	H9	119.199
C4	C5	H11	111.595	C4	C5	H12	111.205
C4	C5	H13	111.205	C5	C4	H10	116.460
H6	C1	H7	116.867	H11	C5	H12	108.087
H11	C5	H13	108.087	H12	C5	H13	106.448

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

using model chemistry: mPW1PW91/6-31G**

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	-0.318
2	C	-0.071
3	C	-0.093
4	C	-0.114
5	C	-0.435
6	H	0.124
7	H	0.129
8	H	0.117
9	H	0.111
10	H	0.118
11	H	0.140
12	H	0.147
13	H	0.147

	x	y	z	Total
	0.573	-0.205	0.000	0.608
CHELPG
AIM
ESP

<r²>	172.337
(<r²>)^1/2	13.128

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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