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	hartrees
Energy at 0K	-195.312096
Energy at 298.15K	-195.319515
HF Energy	-195.312096
Nuclear repulsion energy	154.054664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3104	12.27
2	A'	3164	3027	10.90
3	A'	3155	3018	35.35
4	A'	3151	3014	11.10
5	A'	3147	3011	1.58
6	A'	3130	2994	6.36
7	A'	3046	2913	32.54
8	A'	1762	1685	21.89
9	A'	1699	1625	9.05
10	A'	1503	1437	10.32
11	A'	1460	1397	5.82
12	A'	1427	1365	3.02
13	A'	1352	1293	3.00
14	A'	1336	1278	0.47
15	A'	1309	1252	1.46
16	A'	1216	1164	1.28
17	A'	1110	1062	0.03
18	A'	998	955	10.40
19	A'	920	880	6.37
20	A'	489	468	0.03
21	A'	465	444	0.57
22	A'	205	196	1.97
23	A"	3102	2967	15.64
24	A"	1478	1414	7.39
25	A"	1075	1029	0.27
26	A"	1036	991	40.22
27	A"	979	936	22.19
28	A"	934	893	35.58
29	A"	851	814	6.71
30	A"	636	609	2.95
31	A"	249	238	2.39
32	A"	194	186	0.40
33	A"	124	118	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	0.735	0.000
C2	-1.407	-0.130	0.000
C3	0.000	0.252	0.000
C4	1.004	-0.620	0.000
C5	2.454	-0.258	0.000
H6	-2.245	1.805	0.000
H7	-3.445	0.402	0.000
H8	-1.614	-1.196	0.000
H9	0.212	1.318	0.000
H10	0.774	-1.682	0.000
H11	2.595	0.822	0.000
H12	2.955	-0.671	0.877
H13	2.955	-0.671	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3290	2.4638	3.6787	4.9700	1.0836	1.0814	2.0903	2.6924	4.0023	5.0123	5.6213	5.6213
C2	1.3290		1.4575	2.4600	3.8625	2.1085	2.1068	1.0858	2.1719	2.6768	4.1136	4.4822	4.4822
C3	2.4638	1.4575		1.3299	2.5063	2.7298	3.4483	2.1682	1.0868	2.0833	2.6572	3.2183	3.2183
C4	3.6787	2.4600	1.3299		1.4939	4.0543	4.5651	2.6807	2.0933	1.0867	2.1473	2.1401	2.1401
C5	4.9700	3.8625	2.5063	1.4939		5.1320	5.9357	4.1742	2.7402	2.2016	1.0896	1.0918	1.0918
H6	1.0836	2.1085	2.7298	4.0543	5.1320		1.8457	3.0661	2.5054	4.6124	4.9395	5.8264	5.8264
H7	1.0814	2.1068	3.4483	4.5651	5.9357	1.8457		2.4303	3.7704	4.7060	6.0551	6.5490	6.5490
H8	2.0903	1.0858	2.1682	2.6807	4.1742	3.0661	2.4303		3.1071	2.4372	4.6679	4.6824	4.6824
H9	2.6924	2.1719	1.0868	2.0933	2.7402	2.5054	3.7704	3.1071		3.0521	2.4342	3.5002	3.5002
H10	4.0023	2.6768	2.0833	1.0867	2.2016	4.6124	4.7060	2.4372	3.0521		3.0961	2.5591	2.5591
H11	5.0123	4.1136	2.6572	2.1473	1.0896	4.9395	6.0551	4.6679	2.4342	3.0961		1.7689	1.7689
H12	5.6213	4.4822	3.2183	2.1401	1.0918	5.8264	6.5490	4.6824	3.5002	2.5591	1.7689		1.7549
H13	5.6213	4.4822	3.2183	2.1401	1.0918	5.8264	6.5490	4.6824	3.5002	2.5591	1.7689	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.234	C1	C2	H8	119.564
C2	C1	H6	121.505	C2	C1	H7	121.523
C2	C3	C4	123.837	C2	C3	H9	116.461
C3	C2	H8	116.202	C3	C4	C5	125.030
C3	C4	H10	118.759	C4	C3	H9	119.702
C4	C5	H11	111.472	C4	C5	H12	110.760
C4	C5	H13	110.760	C5	C4	H10	116.211
H6	C1	H7	116.972	H11	C5	H12	108.365
H11	C5	H13	108.365	H12	C5	H13	106.965

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

using model chemistry: wB97X-D/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	-1.114
2	C	-0.143
3	C	0.031
4	C	-0.508
5	C	-0.784
6	H	0.264
7	H	0.389
8	H	0.333
9	H	0.313
10	H	0.438
11	H	0.286
12	H	0.247
13	H	0.247

	x	y	z	Total
	0.641	-0.204	0.000	0.673
CHELPG
AIM
ESP

	x	y	z
x	15.055	-2.560	0.000
y	-2.560	9.350	0.000
z	0.000	0.000	6.874

<r²>	171.977
(<r²>)^1/2	13.114

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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