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	hartrees
Energy at 0K	-194.229349
Energy at 298.15K	-194.236438
Nuclear repulsion energy	151.913775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3030	16.62
2	A	3121	3011	1.98
3	A	3084	2976	21.70
4	A	3040	2933	5.82
5	A	1568	1513	2.57
6	A	1555	1500	7.45
7	A	1478	1426	2.38
8	A	1447	1396	1.61
9	A	1188	1146	0.04
10	A	1118	1078	1.30
11	A	1099	1061	0.41
12	A	923	890	28.06
13	A	826	797	0.00
14	A	544	525	2.70
15	A	294	284	1.31
16	A	176	170	0.00
17	A	136	132	1.98
18	A	3141	3031	30.71
19	A	3119	3010	1.37
20	A	3084	2976	22.08
21	A	3039	2932	59.74
22	A	2085	2011	11.59
23	A	1559	1504	7.82
24	A	1554	1499	7.92
25	A	1453	1402	5.03
26	A	1356	1308	13.59
27	A	1117	1078	10.97
28	A	1094	1056	0.29
29	A	954	920	10.54
30	A	725	699	24.62
31	A	579	558	11.08
32	A	223	216	0.76
33	A	159	153	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.423
C2	0.000	1.307	0.420
C3	0.000	-1.307	0.420
C4	-0.887	2.164	-0.468
C5	0.887	-2.164	-0.468
H6	0.672	1.844	1.091
H7	-0.672	-1.844	1.091
H8	-1.530	2.813	0.141
H9	-0.277	2.812	-1.111
H10	-1.521	1.539	-1.102
H11	1.530	-2.813	0.141
H12	0.277	-2.812	-1.111
H13	1.521	-1.539	-1.102

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3068	1.3068	2.5031	2.5031	2.0727	2.0727	3.2142	3.2150	2.6467	3.2142	3.2150	2.6467
C2	1.3068		2.6136	1.5202	3.6912	1.0905	3.2903	2.1647	2.1648	2.1638	4.4032	4.4027	3.5673
C3	1.3068	2.6136		3.6912	1.5202	3.2903	1.0905	4.4032	4.4027	3.5673	2.1647	2.1648	2.1638
C4	2.5031	1.5202	3.6912		4.6782	2.2277	4.3058	1.0975	1.0975	1.0929	5.5663	5.1508	4.4624
C5	2.5031	3.6912	1.5202	4.6782		4.3058	2.2277	5.5663	5.1508	4.4624	1.0975	1.0975	1.0929
H6	2.0727	1.0905	3.2903	2.2277	4.3058		3.9244	2.5862	2.5857	3.1156	4.8290	5.1649	4.1190
H7	2.0727	3.2903	1.0905	4.3058	2.2277	3.9244		4.8290	5.1649	4.1190	2.5862	2.5857	3.1156
H8	3.2142	2.1647	4.4032	1.0975	5.5663	2.5862	4.8290		1.7711	1.7796	6.4036	6.0389	5.4576
H9	3.2150	2.1648	4.4027	1.0975	5.1508	2.5857	5.1649	1.7711		1.7797	6.0389	5.6508	4.7075
H10	2.6467	2.1638	3.5673	1.0929	4.4624	3.1156	4.1190	1.7796	1.7797		5.4576	4.7075	4.3271
H11	3.2142	4.4032	2.1647	5.5663	1.0975	4.8290	2.5862	6.4036	6.0389	5.4576		1.7711	1.7796
H12	3.2150	4.4027	2.1648	5.1508	1.0975	5.1649	2.5857	6.0389	5.6508	4.7075	1.7711		1.7797
H13	2.6467	3.5673	2.1638	4.4624	1.0929	4.1190	3.1156	5.4576	4.7075	4.3271	1.7796	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.430	C1	C2	H6	119.397
C1	C3	C5	124.430	C1	C3	H7	119.397
C2	C1	C3	179.740	C2	C4	H8	110.533
C2	C4	H9	110.538	C2	C4	H10	110.739
C3	C5	H11	110.533	C3	C5	H12	110.538
C3	C5	H13	110.739	C4	C2	H6	116.173
C5	C3	H7	116.173	H8	C4	H9	107.583
H8	C4	H10	108.678	H9	C4	H10	108.682
H11	C5	H12	107.583	H11	C5	H13	108.678
H12	C5	H13	108.682

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.189	-0.169
2	C	-0.317	-0.070
3	C	-0.317	-0.060
4	C	-0.587	-0.209
5	C	-0.587	-0.233
6	H	0.202	0.116
7	H	0.202	0.113
8	H	0.202	0.071
9	H	0.201	0.080
10	H	0.204	0.097
11	H	0.202	0.078
12	H	0.201	0.085
13	H	0.204	0.102

	x	y	z	Total
	0.000	0.000	-0.220	0.220
CHELPG
AIM
ESP	0.000	0.006	-0.248	0.249

	x	y	z
x	5.268	-0.965	0.000
y	-0.965	12.729	0.000
z	0.000	0.000	5.169

<r²>	171.918
(<r²>)^1/2	13.112

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

using model chemistry: B3LYP/3-21G

States and conformations

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