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	hartrees
Energy at 0K	-195.239557
Energy at 298.15K	-195.246478
Nuclear repulsion energy	151.149310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3025	21.52
2	A	3014	3002	5.06
3	A	2980	2968	28.14
4	A	2941	2930	7.88
5	A	1474	1468	3.16
6	A	1450	1444	5.76
7	A	1402	1396	0.12
8	A	1367	1362	1.76
9	A	1134	1129	0.04
10	A	1059	1055	1.53
11	A	1026	1022	0.01
12	A	871	867	21.70
13	A	797	794	0.04
14	A	522	520	3.79
15	A	286	285	1.00
16	A	172	172	0.00
17	A	134	133	1.79
18	A	3037	3025	44.75
19	A	3011	3000	6.51
20	A	2980	2968	27.59
21	A	2940	2928	87.30
22	A	1988	1980	9.06
23	A	1458	1453	8.67
24	A	1449	1444	6.03
25	A	1364	1359	5.65
26	A	1279	1274	21.31
27	A	1061	1057	2.68
28	A	1022	1018	0.45
29	A	928	924	14.40
30	A	683	681	16.47
31	A	555	553	12.34
32	A	219	218	0.70
33	A	155	155	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.413
C2	0.000	1.314	0.413
C3	0.000	-1.314	0.413
C4	-0.878	2.194	-0.461
C5	0.878	-2.194	-0.461
H6	0.682	1.837	1.096
H7	-0.682	-1.837	1.096
H8	-1.516	2.847	0.157
H9	-0.265	2.853	-1.097
H10	-1.527	1.593	-1.110
H11	1.516	-2.847	0.157
H12	0.265	-2.853	-1.097
H13	1.527	-1.593	-1.110

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3143	1.3143	2.5198	2.5198	2.0748	2.0748	3.2359	3.2386	2.6810	3.2359	3.2386	2.6810
C2	1.3143		2.6286	1.5199	3.7209	1.0970	3.2954	2.1713	2.1721	2.1749	4.4365	4.4403	3.6197
C3	1.3143	2.6286		3.7209	1.5199	3.2954	1.0970	4.4365	4.4403	3.6197	2.1713	2.1721	2.1749
C4	2.5198	1.5199	3.7209		4.7269	2.2326	4.3255	1.1021	1.1021	1.0973	5.6153	5.2139	4.5328
C5	2.5198	3.7209	1.5199	4.7269		4.3255	2.2326	5.6153	5.2139	4.5328	1.1021	1.1021	1.0973
H6	2.0748	1.0970	3.2954	2.2326	4.3255		3.9185	2.5949	2.5953	3.1311	4.8495	5.1936	4.1642
H7	2.0748	3.2954	1.0970	4.3255	2.2326	3.9185		4.8495	5.1936	4.1642	2.5949	2.5953	3.1311
H8	3.2359	2.1713	4.4365	1.1021	5.6153	2.5949	4.8495		1.7711	1.7832	6.4515	6.1021	5.5297
H9	3.2386	2.1721	4.4403	1.1021	5.2139	2.5953	5.1936	1.7711		1.7835	6.1021	5.7303	4.7930
H10	2.6810	2.1749	3.6197	1.0973	4.5328	3.1311	4.1642	1.7832	1.7835		5.5297	4.7930	4.4125
H11	3.2359	4.4365	2.1713	5.6153	1.1021	4.8495	2.5949	6.4515	6.1021	5.5297		1.7711	1.7832
H12	3.2386	4.4403	2.1721	5.2139	1.1021	5.1936	2.5953	6.1021	5.7303	4.7930	1.7711		1.7835
H13	2.6810	3.6197	2.1749	4.5328	1.0973	4.1642	3.1311	5.5297	4.7930	4.4125	1.7832	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.362	C1	C2	H6	118.456
C1	C3	C5	125.362	C1	C3	H7	118.456
C2	C1	C3	179.970	C2	C4	H8	110.803
C2	C4	H9	110.869	C2	C4	H10	111.381
C3	C5	H11	110.803	C3	C5	H12	110.869
C3	C5	H13	111.381	C4	C2	H6	116.182
C5	C3	H7	116.182	H8	C4	H9	106.930
H8	C4	H10	108.337	H9	C4	H10	108.365
H11	C5	H12	106.930	H11	C5	H13	108.337
H12	C5	H13	108.365

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

using model chemistry: BLYP/6-311G**

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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Number	Element	Mulliken
1	C	0.048
2	C	-0.195
3	C	-0.195
4	C	-0.266
5	C	-0.266
6	H	0.107
7	H	0.107
8	H	0.111
9	H	0.110
10	H	0.109
11	H	0.111
12	H	0.110
13	H	0.109

	x	y	z
x	6.754	-1.236	0.000
y	-1.236	14.597	0.000
z	0.000	0.000	6.607

<r²>	174.898
(<r²>)^1/2	13.225

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

using model chemistry: BLYP/6-311G**

States and conformations

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