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	hartrees
Energy at 0K	-195.384905
Energy at 298.15K	-195.392358
HF Energy	-195.384905
Nuclear repulsion energy	153.646302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3114	13.76
2	A	3140	3031	3.12
3	A	3135	3027	50.21
4	A	3126	3017	9.47
5	A	3120	3012	1.07
6	A	3096	2989	9.81
7	A	3015	2910	34.98
8	A	1716	1657	19.26
9	A	1667	1610	8.76
10	A	1495	1443	10.15
11	A	1458	1408	5.18
12	A	1419	1370	2.74
13	A	1342	1296	2.99
14	A	1325	1279	0.84
15	A	1306	1260	1.50
16	A	1211	1169	1.73
17	A	1099	1061	0.06
18	A	994	959	10.22
19	A	911	880	6.82
20	A	486	469	0.02
21	A	458	442	0.47
22	A	199	192	1.77
23	A	3054	2949	19.97
24	A	1481	1430	8.40
25	A	1069	1032	0.58
26	A	1045	1009	44.10
27	A	983	949	15.42
28	A	930	898	40.56
29	A	851	822	7.49
30	A	649	627	2.98
31	A	260	251	2.29
32	A	210	203	0.14
33	A	138	133	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-2.411	0.785	0.000
C2	-1.410	-0.100	0.000
C3	0.000	0.249	0.000
C4	0.998	-0.642	0.000
C5	2.455	-0.307	0.000
H6	-2.223	1.854	0.000
H7	-3.447	0.472	0.000
H8	-1.643	-1.162	0.000
H9	0.238	1.311	0.000
H10	0.747	-1.701	0.000
H11	2.620	0.772	0.000
H12	2.957	-0.728	0.877
H13	2.957	-0.728	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3361	2.4701	3.6960	4.9874	1.0846	1.0822	2.0930	2.7006	4.0197	5.0312	5.6461	5.6461
C2	1.3361		1.4523	2.4685	3.8707	2.1157	2.1154	1.0876	2.1689	2.6868	4.1232	4.4985	4.4985
C3	2.4701	1.4523		1.3378	2.5173	2.7421	3.4540	2.1656	1.0884	2.0881	2.6718	3.2355	3.2355
C4	3.6960	2.4685	1.3378		1.4951	4.0751	4.5824	2.6922	2.0956	1.0884	2.1516	2.1481	2.1481
C5	4.9874	3.8707	2.5173	1.4951		5.1534	5.9532	4.1867	2.7448	2.2046	1.0913	1.0949	1.0949
H6	1.0846	2.1157	2.7421	4.0751	5.1534		1.8457	3.0706	2.5204	4.6326	4.9628	5.8543	5.8543
H7	1.0822	2.1154	3.4540	4.5824	5.9532	1.8457		2.4332	3.7791	4.7235	6.0743	6.5742	6.5742
H8	2.0930	1.0876	2.1656	2.6922	4.1867	3.0706	2.4332		3.1068	2.4508	4.6814	4.7034	4.7034
H9	2.7006	2.1689	1.0884	2.0956	2.7448	2.5204	3.7791	3.1068		3.0546	2.4424	3.5102	3.5102
H10	4.0197	2.6868	2.0881	1.0884	2.2046	4.6326	4.7235	2.4508	3.0546		3.1020	2.5689	2.5689
H11	5.0312	4.1232	2.6718	2.1516	1.0913	4.9628	6.0743	4.6814	2.4424	3.1020		1.7701	1.7701
H12	5.6461	4.4985	3.2355	2.1481	1.0949	5.8543	6.5742	4.7034	3.5102	2.5689	1.7701		1.7544
H13	5.6461	4.4985	3.2355	2.1481	1.0949	5.8543	6.5742	4.7034	3.5102	2.5689	1.7701	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.658	C1	C2	H8	119.080
C2	C1	H6	121.505	C2	C1	H7	121.675
C2	C3	C4	124.384	C2	C3	H9	116.495
C3	C2	H8	116.263	C3	C4	C5	125.307
C3	C4	H10	118.419	C4	C3	H9	119.121
C4	C5	H11	111.638	C4	C5	H12	111.135
C4	C5	H13	111.135	C5	C4	H10	116.274
H6	C1	H7	116.820	H11	C5	H12	108.122
H11	C5	H13	108.122	H12	C5	H13	106.480

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

using model chemistry: B3LYP/TZVP

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	-0.274
2	C	-0.077
3	C	-0.126
4	C	-0.078
5	C	-0.389
6	H	0.111
7	H	0.111
8	H	0.112
9	H	0.113
10	H	0.118
11	H	0.126
12	H	0.126
13	H	0.126

	x	y	z	Total
	0.639	-0.226	0.000	0.677
CHELPG
AIM
ESP

	x	y	z
x	14.862	-3.016	0.000
y	-3.016	9.083	0.000
z	0.000	0.000	5.803

<r²>	173.297
(<r²>)^1/2	13.164

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

using model chemistry: B3LYP/TZVP

States and conformations

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