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	hartrees
Energy at 0K	-195.391226
Energy at 298.15K	-195.398688
HF Energy	-195.391226
Nuclear repulsion energy	153.786900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3115	11.99
2	A'	3135	3033	2.98
3	A'	3129	3028	41.97
4	A'	3120	3018	12.11
5	A'	3113	3012	0.94
6	A'	3090	2989	8.98
7	A'	3010	2912	35.28
8	A'	1713	1657	21.60
9	A'	1664	1610	9.50
10	A'	1491	1443	9.92
11	A'	1457	1409	4.84
12	A'	1414	1368	2.41
13	A'	1339	1295	3.25
14	A'	1323	1280	1.03
15	A'	1304	1261	1.86
16	A'	1209	1170	1.40
17	A'	1098	1063	0.01
18	A'	992	960	10.02
19	A'	910	880	7.39
20	A'	484	469	0.02
21	A'	455	440	0.53
22	A'	199	192	1.88
23	A"	3047	2948	17.17
24	A"	1478	1430	6.59
25	A"	1069	1034	0.75
26	A"	1047	1013	41.86
27	A"	984	952	14.44
28	A"	933	902	34.97
29	A"	853	826	6.94
30	A"	651	630	2.95
31	A"	261	253	1.79
32	A"	211	205	0.19
33	A"	137	133	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.417	0.763	0.000
C2	-1.410	-0.112	0.000
C3	0.000	0.251	0.000
C4	1.002	-0.632	0.000
C5	2.458	-0.287	0.000
H6	-2.241	1.832	0.000
H7	-3.449	0.441	0.000
H8	-1.628	-1.176	0.000
H9	0.223	1.314	0.000
H10	0.763	-1.692	0.000
H11	2.613	0.792	0.000
H12	2.960	-0.705	0.877
H13	2.960	-0.705	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3343	2.4709	3.6930	4.9874	1.0833	1.0812	2.0934	2.6967	4.0175	5.0308	5.6424	5.6424
C2	1.3343		1.4558	2.4674	3.8722	2.1143	2.1128	1.0857	2.1677	2.6865	4.1236	4.4962	4.4962
C3	2.4709	1.4558		1.3355	2.5165	2.7430	3.4544	2.1642	1.0866	2.0873	2.6689	3.2315	3.2315
C4	3.6930	2.4674	1.3355		1.4967	4.0733	4.5786	2.6852	2.0968	1.0867	2.1504	2.1465	2.1465
C5	4.9874	3.8722	2.5165	1.4967		5.1553	5.9522	4.1815	2.7502	2.2023	1.0898	1.0930	1.0930
H6	1.0833	2.1143	2.7430	4.0733	5.1553		1.8426	3.0697	2.5176	4.6308	4.9650	5.8529	5.8529
H7	1.0812	2.1128	3.4544	4.5786	5.9522	1.8426		2.4352	3.7742	4.7211	6.0728	6.5694	6.5694
H8	2.0934	1.0857	2.1642	2.6852	4.1815	3.0697	2.4352		3.1021	2.4455	4.6752	4.6943	4.6943
H9	2.6967	2.1677	1.0866	2.0968	2.7502	2.5176	3.7742	3.1021		3.0547	2.4474	3.5126	3.5126
H10	4.0175	2.6865	2.0873	1.0867	2.2023	4.6308	4.7211	2.4455	3.0547		3.0976	2.5636	2.5636
H11	5.0308	4.1236	2.6689	2.1504	1.0898	4.9650	6.0728	4.6752	2.4474	3.0976		1.7685	1.7685
H12	5.6424	4.4962	3.2315	2.1465	1.0930	5.8529	6.5694	4.6943	3.5126	2.5636	1.7685		1.7534
H13	5.6424	4.4962	3.2315	2.1465	1.0930	5.8529	6.5694	4.6943	3.5126	2.5636	1.7685	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.590	C1	C2	H8	119.414
C2	C1	H6	121.635	C2	C1	H7	121.659
C2	C3	C4	124.187	C2	C3	H9	116.244
C3	C2	H8	115.995	C3	C4	C5	125.282
C3	C4	H10	118.662	C4	C3	H9	119.569
C4	C5	H11	111.514	C4	C5	H12	111.004
C4	C5	H13	111.004	C5	C4	H10	116.057
H6	C1	H7	116.705	H11	C5	H12	108.233
H11	C5	H13	108.233	H12	C5	H13	106.669

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

using model chemistry: B3LYPultrafine/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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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	-0.945
2	C	-0.003
3	C	0.159
4	C	-0.309
5	C	-0.630
6	H	0.179
7	H	0.331
8	H	0.185
9	H	0.135
10	H	0.299
11	H	0.228
12	H	0.186
13	H	0.186

	x	y	z	Total
	0.672	-0.218	0.000	0.706
CHELPG
AIM
ESP

	x	y	z
x	15.671	-2.723	0.000
y	-2.723	9.532	0.000
z	0.000	0.000	6.922

<r²>	173.076
(<r²>)^1/2	13.156

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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