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	hartrees
Energy at 0K	-195.102996
Energy at 298.15K	-195.110316
Nuclear repulsion energy	153.111593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3136	12.71
2	A	3069	3047	4.09
3	A	3060	3039	57.85
4	A	3054	3033	4.49
5	A	3044	3023	0.85
6	A	3033	3013	4.59
7	A	2946	2926	32.12
8	A	1662	1651	19.21
9	A	1617	1606	6.85
10	A	1437	1427	9.92
11	A	1404	1394	7.19
12	A	1356	1346	2.60
13	A	1291	1282	3.72
14	A	1276	1267	0.67
15	A	1252	1243	1.73
16	A	1181	1173	1.24
17	A	1079	1072	0.19
18	A	962	955	11.89
19	A	882	876	8.89
20	A	473	470	0.01
21	A	439	436	0.37
22	A	189	188	1.81
23	A	2989	2968	15.84
24	A	1422	1412	6.99
25	A	1020	1013	0.24
26	A	1011	1004	40.44
27	A	945	938	8.98
28	A	882	876	33.08
29	A	819	814	7.68
30	A	630	626	1.91
31	A	258	256	1.75
32	A	207	206	0.16
33	A	137	136	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.409	0.818	0.000
C2	-1.410	-0.083	0.000
C3	0.000	0.250	0.000
C4	0.996	-0.658	0.000
C5	2.454	-0.337	0.000
H6	-2.204	1.891	0.000
H7	-3.455	0.513	0.000
H8	-1.656	-1.150	0.000
H9	0.254	1.317	0.000
H10	0.727	-1.720	0.000
H11	2.632	0.746	0.000
H12	2.958	-0.769	0.881
H13	2.958	-0.769	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3449	2.4752	3.7108	4.9989	1.0922	1.0896	2.1072	2.7097	4.0343	5.0418	5.6659	5.6659
C2	1.3449		1.4489	2.4738	3.8731	2.1272	2.1300	1.0957	2.1745	2.6923	4.1266	4.5089	4.5089
C3	2.4752	1.4489		1.3472	2.5238	2.7481	3.4652	2.1689	1.0967	2.0999	2.6787	3.2503	3.2503
C4	3.7108	2.4738	1.3472		1.4934	4.0909	4.6024	2.6977	2.1088	1.0963	2.1561	2.1540	2.1540
C5	4.9989	3.8731	2.5238	1.4934		5.1644	5.9706	4.1905	2.7526	2.2130	1.0984	1.1025	1.1025
H6	1.0922	2.1272	2.7481	4.0909	5.1644		1.8607	3.0901	2.5249	4.6510	4.9702	5.8739	5.8739
H7	1.0896	2.1300	3.4652	4.6024	5.9706	1.8607		2.4500	3.7955	4.7410	6.0919	6.5994	6.5994
H8	2.1072	1.0957	2.1689	2.6977	4.1905	3.0901	2.4500		3.1203	2.4504	4.6894	4.7136	4.7136
H9	2.7097	2.1745	1.0967	2.1088	2.7526	2.5249	3.7955	3.1203		3.0734	2.4453	3.5264	3.5264
H10	4.0343	2.6923	2.0999	1.0963	2.2130	4.6510	4.7410	2.4504	3.0734		3.1170	2.5810	2.5810
H11	5.0418	4.1266	2.6787	2.1561	1.0984	4.9702	6.0919	4.6894	2.4453	3.1170		1.7825	1.7825
H12	5.6659	4.5089	3.2503	2.1540	1.1025	5.8739	6.5994	4.7136	3.5264	2.5810	1.7825		1.7615
H13	5.6659	4.5089	3.2503	2.1540	1.1025	5.8739	6.5994	4.7136	3.5264	2.5810	1.7825	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.702	C1	C2	H8	119.049
C2	C1	H6	121.236	C2	C1	H7	121.724
C2	C3	C4	124.399	C2	C3	H9	116.672
C3	C2	H8	116.249	C3	C4	C5	125.287
C3	C4	H10	118.130	C4	C3	H9	118.929
C4	C5	H11	111.689	C4	C5	H12	111.260
C4	C5	H13	111.260	C5	C4	H10	116.583
H6	C1	H7	117.041	H11	C5	H12	108.175
H11	C5	H13	108.175	H12	C5	H13	106.046

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

using model chemistry: PBEPBE/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	-0.262
2	C	-0.052
3	C	-0.069
4	C	-0.103
5	C	-0.267
6	H	0.095
7	H	0.105
8	H	0.089
9	H	0.078
10	H	0.088
11	H	0.094
12	H	0.102
13	H	0.102

	x	y	z	Total
	0.679	-0.231	0.000	0.718
CHELPG
AIM
ESP

	x	y	z
x	15.676	-2.848	0.000
y	-2.848	9.376	0.000
z	0.000	0.000	5.626

<r²>	173.971
(<r²>)^1/2	13.190

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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