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	hartrees
Energy at 0K	-195.229190
Energy at 298.15K	-195.236245
Nuclear repulsion energy	152.119024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3026	14.72
2	A	3136	3005	4.69
3	A	3105	2976	22.15
4	A	3043	2917	7.72
5	A	1524	1461	2.64
6	A	1491	1429	5.62
7	A	1458	1397	0.27
8	A	1409	1350	1.63
9	A	1173	1124	0.06
10	A	1094	1049	1.38
11	A	1056	1012	0.00
12	A	905	867	22.16
13	A	834	799	0.01
14	A	548	525	2.75
15	A	294	282	1.31
16	A	177	170	0.00
17	A	140	134	1.55
18	A	3157	3026	32.89
19	A	3134	3004	4.15
20	A	3105	2976	21.88
21	A	3042	2916	72.86
22	A	2090	2003	12.59
23	A	1499	1437	6.79
24	A	1490	1428	6.00
25	A	1407	1348	4.42
26	A	1313	1258	22.69
27	A	1106	1060	2.51
28	A	1053	1009	0.30
29	A	970	930	16.23
30	A	710	680	17.64
31	A	577	553	11.76
32	A	229	219	0.65
33	A	160	153	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.409
C2	0.000	1.309	0.411
C3	0.000	-1.309	0.411
C4	-0.871	2.177	-0.458
C5	0.871	-2.177	-0.458
H6	0.681	1.825	1.091
H7	-0.681	-1.825	1.091
H8	-1.509	2.827	0.154
H9	-0.262	2.831	-1.092
H10	-1.514	1.574	-1.103
H11	1.509	-2.827	0.154
H12	0.262	-2.831	-1.092
H13	1.514	-1.574	-1.103

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3095	1.3095	2.4997	2.4997	2.0639	2.0639	3.2140	3.2156	2.6563	3.2140	3.2156	2.6563
C2	1.3095		2.6189	1.5052	3.6969	1.0918	3.2790	2.1548	2.1553	2.1574	4.4100	4.4132	3.5915
C3	1.3095	2.6189		3.6969	1.5052	3.2790	1.0918	4.4100	4.4132	3.5915	2.1548	2.1553	2.1574
C4	2.4997	1.5052	3.6969		4.6891	2.2205	4.2954	1.0966	1.0966	1.0923	5.5739	5.1738	4.4914
C5	2.4997	3.6969	1.5052	4.6891		4.2954	2.2205	5.5739	5.1738	4.4914	1.0966	1.0966	1.0923
H6	2.0639	1.0918	3.2790	2.2205	4.2954		3.8961	2.5835	2.5823	3.1136	4.8168	5.1602	4.1306
H7	2.0639	3.2790	1.0918	4.2954	2.2205	3.8961		4.8168	5.1602	4.1306	2.5835	2.5823	3.1136
H8	3.2140	2.1548	4.4100	1.0966	5.5739	2.5835	4.8168		1.7627	1.7743	6.4077	6.0580	5.4845
H9	3.2156	2.1553	4.4132	1.0966	5.1738	2.5823	5.1602	1.7627		1.7748	6.0580	5.6871	4.7499
H10	2.6563	2.1574	3.5915	1.0923	4.4914	3.1136	4.1306	1.7743	1.7748		5.4845	4.7499	4.3680
H11	3.2140	4.4100	2.1548	5.5739	1.0966	4.8168	2.5835	6.4077	6.0580	5.4845		1.7627	1.7743
H12	3.2156	4.4132	2.1553	5.1738	1.0966	5.1602	2.5823	6.0580	5.6871	4.7499	1.7627		1.7748
H13	2.6563	3.5915	2.1574	4.4914	1.0923	4.1306	3.1136	5.4845	4.7499	4.3680	1.7743	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.127	C1	C2	H6	118.246
C1	C3	C5	125.127	C1	C3	H7	118.246
C2	C1	C3	179.838	C2	C4	H8	110.850
C2	C4	H9	110.892	C2	C4	H10	111.321
C3	C5	H11	110.850	C3	C5	H12	110.892
C3	C5	H13	111.321	C4	C2	H6	116.627
C5	C3	H7	116.627	H8	C4	H9	106.974
H8	C4	H10	108.302	H9	C4	H10	108.348
H11	C5	H12	106.974	H11	C5	H13	108.302
H12	C5	H13	108.348

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

using model chemistry: B3PW91/6-31G**

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	0.269
2	C	-0.289
3	C	-0.289
4	C	-0.407
5	C	-0.407
6	H	0.137
7	H	0.137
8	H	0.142
9	H	0.141
10	H	0.143
11	H	0.142
12	H	0.141
13	H	0.143

<r²>	171.980
(<r²>)^1/2	13.114

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

using model chemistry: B3PW91/6-31G**

States and conformations

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