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	hartrees
Energy at 0K	-195.180776
Energy at 298.15K	-195.188062
HF Energy	-195.180776
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3127	23.00
2	A'	3104	3044	8.31
3	A'	3092	3031	84.25
4	A'	3084	3024	4.71
5	A'	3079	3019	0.86
6	A'	3061	3001	9.43
7	A'	2966	2908	50.12
8	A'	1690	1657	13.56
9	A'	1646	1613	3.86
10	A'	1492	1462	7.72
11	A'	1445	1417	2.56
12	A'	1409	1381	3.19
13	A'	1323	1297	2.98
14	A'	1307	1282	0.70
15	A'	1286	1261	2.93
16	A'	1202	1178	0.82
17	A'	1091	1070	0.11
18	A'	981	962	10.12
19	A'	901	884	6.88
20	A'	477	468	0.00
21	A'	448	439	0.37
22	A'	193	189	1.62
23	A"	3014	2955	29.67
24	A"	1477	1448	5.84
25	A"	1045	1024	0.01
26	A"	1026	1006	33.85
27	A"	955	937	4.61
28	A"	872	855	37.09
29	A"	815	799	6.34
30	A"	629	617	0.88
31	A"	252	247	1.80
32	A"	202	198	0.09
33	A"	131	129	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.415	0.823	0.000
C2	-1.415	-0.083	0.000
C3	0.000	0.250	0.000
C4	0.997	-0.662	0.000
C5	2.463	-0.339	0.000
H6	-2.210	1.896	0.000
H7	-3.463	0.524	0.000
H8	-1.662	-1.150	0.000
H9	0.253	1.316	0.000
H10	0.733	-1.726	0.000
H11	2.637	0.746	0.000
H12	2.967	-0.768	0.883
H13	2.967	-0.768	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3495	2.4821	3.7217	5.0143	1.0923	1.0901	2.1124	2.7135	4.0504	5.0529	5.6810	5.6810
C2	1.3495		1.4541	2.4813	3.8865	2.1331	2.1357	1.0954	2.1778	2.7042	4.1367	4.5223	4.5223
C3	2.4821	1.4541		1.3516	2.5322	2.7559	3.4739	2.1734	1.0959	2.1071	2.6836	3.2583	3.2583
C4	3.7217	2.4813	1.3516		1.5004	4.1029	4.6154	2.7040	2.1135	1.0959	2.1615	2.1609	2.1609
C5	5.0143	3.8865	2.5322	1.5004		5.1800	5.9883	4.2038	2.7606	2.2168	1.0993	1.1034	1.1034
H6	1.0923	2.1331	2.7559	4.1029	5.1800		1.8585	3.0956	2.5309	4.6668	4.9820	5.8886	5.8886
H7	1.0901	2.1357	3.4739	4.6154	5.9883	1.8585		2.4588	3.8000	4.7608	6.1045	6.6174	6.6174
H8	2.1124	1.0954	2.1734	2.7040	4.2038	3.0956	2.4588		3.1230	2.4631	4.6992	4.7279	4.7279
H9	2.7135	2.1778	1.0959	2.1135	2.7606	2.5309	3.8000	3.1230		3.0793	2.4511	3.5332	3.5332
H10	4.0504	2.7042	2.1071	1.0959	2.2168	4.6668	4.7608	2.4631	3.0793		3.1202	2.5862	2.5862
H11	5.0529	4.1367	2.6836	2.1615	1.0993	4.9820	6.1045	4.6992	2.4511	3.1202		1.7831	1.7831
H12	5.6810	4.5223	3.2583	2.1609	1.1034	5.8886	6.6174	4.7279	3.5332	2.5862	1.7831		1.7664
H13	5.6810	4.5223	3.2583	2.1609	1.1034	5.8886	6.6174	4.7279	3.5332	2.5862	1.7831	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.580	C1	C2	H8	119.600
C2	C1	H6	121.662	C2	C1	H7	121.855
C2	C3	C4	124.250	C2	C3	H9	116.111
C3	C2	H8	115.820	C3	C4	C5	125.247
C3	C4	H10	118.808	C4	C3	H9	119.640
C4	C5	H11	111.455	C4	C5	H12	111.127
C4	C5	H13	111.127	C5	C4	H10	115.944
H6	C1	H7	116.483	H11	C5	H12	108.165
H11	C5	H13	108.165	H12	C5	H13	106.609

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

using model chemistry: B97D3/6-31G*

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	-0.368
2	C	-0.065
3	C	-0.104
4	C	-0.110
5	C	-0.503
6	H	0.142
7	H	0.145
8	H	0.127
9	H	0.121
10	H	0.129
11	H	0.160
12	H	0.163
13	H	0.163

	x	y	z	Total
	0.573	-0.214	0.000	0.612
CHELPG
AIM
ESP

	x	y	z
x	14.228	-2.848	0.000
y	-2.848	8.433	0.000
z	0.000	0.000	3.884

<r²>	174.364
(<r²>)^1/2	13.205

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

using model chemistry: B97D3/6-31G*

States and conformations

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