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	hartrees
Energy at 0K	-195.310417
Energy at 298.15K	-195.317843
HF Energy	-195.310417
Nuclear repulsion energy	154.057093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3104	12.79
2	A'	3166	3027	12.78
3	A'	3156	3017	39.31
4	A'	3153	3014	7.73
5	A'	3149	3011	1.77
6	A'	3131	2993	6.69
7	A'	3046	2912	32.52
8	A'	1765	1687	19.51
9	A'	1702	1627	7.27
10	A'	1503	1437	9.77
11	A'	1460	1396	6.15
12	A'	1428	1365	3.01
13	A'	1353	1294	2.87
14	A'	1338	1279	0.35
15	A'	1310	1253	1.39
16	A'	1218	1164	1.37
17	A'	1111	1062	0.06
18	A'	999	955	10.43
19	A'	921	880	6.22
20	A'	490	468	0.02
21	A'	465	444	0.52
22	A'	205	196	1.95
23	A"	3103	2966	17.73
24	A"	1479	1413	7.25
25	A"	1075	1028	0.14
26	A"	1039	993	37.88
27	A"	982	939	21.82
28	A"	934	893	36.42
29	A"	853	815	6.64
30	A"	638	610	2.41
31	A"	251	239	2.51
32	A"	194	186	0.34
33	A"	125	119	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	0.735	0.000
C2	-1.407	-0.129	0.000
C3	0.000	0.252	0.000
C4	1.004	-0.620	0.000
C5	2.454	-0.259	0.000
H6	-2.244	1.805	0.000
H7	-3.445	0.403	0.000
H8	-1.614	-1.195	0.000
H9	0.213	1.318	0.000
H10	0.774	-1.682	0.000
H11	2.596	0.821	0.000
H12	2.956	-0.672	0.877
H13	2.956	-0.672	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3287	2.4635	3.6783	4.9698	1.0836	1.0814	2.0902	2.6921	4.0022	5.0121	5.6214	5.6214
C2	1.3287		1.4576	2.4601	3.8626	2.1082	2.1067	1.0859	2.1718	2.6771	4.1138	4.4827	4.4827
C3	2.4635	1.4576		1.3298	2.5063	2.7294	3.4483	2.1681	1.0868	2.0833	2.6573	3.2185	3.2185
C4	3.6783	2.4601	1.3298		1.4941	4.0538	4.5651	2.6806	2.0932	1.0867	2.1475	2.1406	2.1406
C5	4.9698	3.8626	2.5063	1.4941		5.1316	5.9357	4.1743	2.7401	2.2016	1.0897	1.0919	1.0919
H6	1.0836	2.1082	2.7294	4.0538	5.1316		1.8456	3.0659	2.5050	4.6122	4.9390	5.8263	5.8263
H7	1.0814	2.1067	3.4483	4.5651	5.9357	1.8456		2.4305	3.7702	4.7063	6.0550	6.5494	6.5494
H8	2.0902	1.0859	2.1681	2.6806	4.1743	3.0659	2.4305		3.1070	2.4374	4.6680	4.6828	4.6828
H9	2.6921	2.1718	1.0868	2.0932	2.7401	2.5050	3.7702	3.1070		3.0521	2.4341	3.5003	3.5003
H10	4.0022	2.6771	2.0833	1.0867	2.2016	4.6122	4.7063	2.4374	3.0521		3.0962	2.5595	2.5595
H11	5.0121	4.1138	2.6573	2.1475	1.0897	4.9390	6.0550	4.6680	2.4341	3.0962		1.7689	1.7689
H12	5.6214	4.4827	3.2185	2.1406	1.0919	5.8263	6.5494	4.6828	3.5003	2.5595	1.7689		1.7549
H13	5.6214	4.4827	3.2185	2.1406	1.0919	5.8263	6.5494	4.6828	3.5003	2.5595	1.7689	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.235	C1	C2	H8	119.576
C2	C1	H6	121.501	C2	C1	H7	121.542
C2	C3	C4	123.845	C2	C3	H9	116.454
C3	C2	H8	116.189	C3	C4	C5	125.027
C3	C4	H10	118.771	C4	C3	H9	119.701
C4	C5	H11	111.473	C4	C5	H12	110.777
C4	C5	H13	110.777	C5	C4	H10	116.202
H6	C1	H7	116.956	H11	C5	H12	108.353
H11	C5	H13	108.353	H12	C5	H13	106.951

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

using model chemistry: wB97X-D/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.304
2	C	-0.057
3	C	-0.112
4	C	-0.136
5	C	-0.230
6	H	0.110
7	H	0.111
8	H	0.120
9	H	0.117
10	H	0.118
11	H	0.086
12	H	0.088
13	H	0.088

	x	y	z	Total
	0.613	-0.205	0.000	0.646
CHELPG
AIM
ESP

	x	y	z
x	14.490	-2.672	0.000
y	-2.672	8.951	0.000
z	0.000	0.000	5.518

<r²>	171.876
(<r²>)^1/2	13.110

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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