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	hartrees
Energy at 0K	-195.261026
Energy at 298.15K	-195.268068
Nuclear repulsion energy	152.050429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3033	13.11
2	A	3147	3016	1.23
3	A	3113	2983	17.12
4	A	3048	2921	8.02
5	A	1507	1444	4.34
6	A	1458	1397	5.91
7	A	1438	1378	0.24
8	A	1383	1325	2.69
9	A	1173	1124	0.00
10	A	1086	1041	2.12
11	A	1045	1001	0.52
12	A	900	862	23.46
13	A	832	798	0.00
14	A	530	508	5.94
15	A	295	283	0.98
16	A	177	170	0.01
17	A	137	131	2.37
18	A	3165	3033	31.03
19	A	3145	3014	0.88
20	A	3113	2983	17.15
21	A	3047	2920	72.73
22	A	2088	2001	16.74
23	A	1468	1407	10.59
24	A	1457	1397	6.53
25	A	1381	1324	4.03
26	A	1303	1248	23.31
27	A	1104	1058	1.56
28	A	1043	1000	1.46
29	A	971	931	17.21
30	A	709	679	17.13
31	A	561	537	15.30
32	A	221	212	1.16
33	A	160	153	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.408
C2	0.000	1.311	0.409
C3	0.000	-1.311	0.409
C4	-0.869	2.178	-0.456
C5	0.869	-2.178	-0.456
H6	0.683	1.824	1.093
H7	-0.683	-1.824	1.093
H8	-1.507	2.827	0.161
H9	-0.256	2.836	-1.089
H10	-1.513	1.575	-1.104
H11	1.507	-2.827	0.161
H12	0.256	-2.836	-1.089
H13	1.513	-1.575	-1.104

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3112	1.3112	2.4996	2.4996	2.0648	2.0648	3.2133	3.2165	2.6565	3.2133	3.2165	2.6565
C2	1.3112		2.6224	1.5024	3.6989	1.0944	3.2807	2.1519	2.1526	2.1566	4.4113	4.4165	3.5930
C3	1.3112	2.6224		3.6989	1.5024	3.2807	1.0944	4.4113	4.4165	3.5930	2.1519	2.1526	2.1566
C4	2.4996	1.5024	3.6989		4.6910	2.2222	4.2958	1.0992	1.0991	1.0950	5.5754	5.1776	4.4926
C5	2.4996	3.6989	1.5024	4.6910		4.2958	2.2222	5.5754	5.1776	4.4926	1.0992	1.0991	1.0950
H6	2.0648	1.0944	3.2807	2.2222	4.2958		3.8953	2.5831	2.5821	3.1173	4.8148	5.1628	4.1315
H7	2.0648	3.2807	1.0944	4.2958	2.2222	3.8953		4.8148	5.1628	4.1315	2.5831	2.5821	3.1173
H8	3.2133	2.1519	4.4113	1.0992	5.5754	2.5831	4.8148		1.7678	1.7804	6.4076	6.0613	5.4864
H9	3.2165	2.1526	4.4165	1.0991	5.1776	2.5821	5.1628	1.7678		1.7808	6.0613	5.6944	4.7522
H10	2.6565	2.1566	3.5930	1.0950	4.4926	3.1173	4.1315	1.7804	1.7808		5.4864	4.7522	4.3681
H11	3.2133	4.4113	2.1519	5.5754	1.0992	4.8148	2.5831	6.4076	6.0613	5.4864		1.7678	1.7804
H12	3.2165	4.4165	2.1526	5.1776	1.0991	5.1628	2.5821	6.0613	5.6944	4.7522	1.7678		1.7808
H13	2.6565	3.5930	2.1566	4.4926	1.0950	4.1315	3.1173	5.4864	4.7522	4.3681	1.7804	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.209	C1	C2	H6	117.981
C1	C3	C5	125.209	C1	C3	H7	117.981
C2	C1	C3	179.872	C2	C4	H8	110.663
C2	C4	H9	110.714	C2	C4	H10	111.290
C3	C5	H11	110.663	C3	C5	H12	110.714
C3	C5	H13	111.290	C4	C2	H6	116.810
C5	C3	H7	116.810	H8	C4	H9	107.061
H8	C4	H10	108.472	H9	C4	H10	108.504
H11	C5	H12	107.061	H11	C5	H13	108.472
H12	C5	H13	108.504

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.459
2	C	0.817
3	C	0.817
4	C	0.234
5	C	0.234
6	H	-0.512
7	H	-0.512
8	H	-0.048
9	H	-0.040
10	H	-0.222
11	H	-0.048
12	H	-0.040
13	H	-0.222

	x	y	z
x	7.855	-1.221	0.000
y	-1.221	14.963	0.000
z	0.000	0.000	7.719

<r²>	172.586
(<r²>)^1/2	13.137

All results from a given calculation for C5H8 (2,3-Pentadiene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)