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	hartrees
Energy at 0K	-192.914724
Energy at 298.15K	-192.921453
Nuclear repulsion energy	150.554699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3110	0.33
2	A	3446	3075	0.99
3	A	3391	3026	0.19
4	A	3297	2942	0.45
5	A	1683	1502	1.16
6	A	1669	1490	4.17
7	A	1572	1403	0.03
8	A	1562	1394	0.21
9	A	1241	1107	0.01
10	A	1171	1045	0.99
11	A	1143	1020	0.82
12	A	962	859	12.63
13	A	882	787	0.17
14	A	557	497	0.28
15	A	303	270	0.85
16	A	157	141	0.10
17	A	137	123	0.64
18	A	3485	3110	0.47
19	A	3446	3075	1.02
20	A	3392	3027	16.96
21	A	3297	2942	2.99
22	A	2212	1974	0.83
23	A	1677	1497	5.02
24	A	1669	1489	4.31
25	A	1556	1389	14.50
26	A	1412	1260	22.38
27	A	1174	1047	5.76
28	A	1140	1017	0.37
29	A	1030	919	6.57
30	A	737	658	13.04
31	A	593	529	3.97
32	A	221	198	0.40
33	A	145	129	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.428
C2	0.000	1.316	0.424
C3	0.000	-1.316	0.424
C4	-0.898	2.185	-0.473
C5	0.898	-2.185	-0.473
H6	0.675	1.868	1.100
H7	-0.675	-1.868	1.100
H8	-1.543	2.836	0.142
H9	-0.283	2.836	-1.118
H10	-1.538	1.560	-1.114
H11	1.543	-2.836	0.142
H12	0.283	-2.836	-1.118
H13	1.538	-1.560	-1.114

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3157	1.3157	2.5283	2.5283	2.0969	2.0969	3.2410	3.2427	2.6789	3.2410	3.2427	2.6789
C2	1.3157		2.6314	1.5388	3.7237	1.1031	3.3239	2.1844	2.1844	2.1889	4.4379	4.4384	3.6058
C3	1.3157	2.6314		3.7237	1.5388	3.3239	1.1031	4.4379	4.4384	3.6058	2.1844	2.1844	2.1889
C4	2.5283	1.5388	3.7237		4.7245	2.2470	4.3532	1.1037	1.1037	1.0999	5.6165	5.1986	4.5135
C5	2.5283	3.7237	1.5388	4.7245		4.3532	2.2470	5.6165	5.1986	4.5135	1.1037	1.1037	1.0999
H6	2.0969	1.1031	3.3239	2.2470	4.3532		3.9727	2.6025	2.6026	3.1450	4.8783	5.2158	4.1710
H7	2.0969	3.3239	1.1031	4.3532	2.2470	3.9727		4.8783	5.2158	4.1710	2.6025	2.6026	3.1450
H8	3.2410	2.1844	4.4379	1.1037	5.6165	2.6025	4.8783		1.7817	1.7898	6.4568	6.0908	5.5133
H9	3.2427	2.1844	4.4384	1.1037	5.1986	2.6026	5.2158	1.7817		1.7899	6.0908	5.7011	4.7591
H10	2.6789	2.1889	3.6058	1.0999	4.5135	3.1450	4.1710	1.7898	1.7899		5.5133	4.7591	4.3821
H11	3.2410	4.4379	2.1844	5.6165	1.1037	4.8783	2.6025	6.4568	6.0908	5.5133		1.7817	1.7898
H12	3.2427	4.4384	2.1844	5.1986	1.1037	5.2158	2.6026	6.0908	5.7011	4.7591	1.7817		1.7899
H13	2.6789	3.6058	2.1889	4.5135	1.0999	4.1710	3.1450	5.5133	4.7591	4.3821	1.7898	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.500	C1	C2	H6	119.946
C1	C3	C5	124.500	C1	C3	H7	119.946
C2	C1	C3	179.690	C2	C4	H8	110.426
C2	C4	H9	110.426	C2	C4	H10	111.006
C3	C5	H11	110.426	C3	C5	H12	110.426
C3	C5	H13	111.006	C4	C2	H6	115.553
C5	C3	H7	115.553	H8	C4	H9	107.635
H8	C4	H10	108.624	H9	C4	H10	108.630
H11	C5	H12	107.635	H11	C5	H13	108.624
H12	C5	H13	108.630

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

using model chemistry: B3LYP/STO-3G

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	-0.016
2	C	-0.102
3	C	-0.102
4	C	-0.218
5	C	-0.218
6	H	0.082
7	H	0.082
8	H	0.081
9	H	0.081
10	H	0.083
11	H	0.081
12	H	0.081
13	H	0.083

	x	y	z
x	2.877	-0.656	0.000
y	-0.656	8.750	0.000
z	0.000	0.000	2.818

<r²>	173.520
(<r²>)^1/2	13.173

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

using model chemistry: B3LYP/STO-3G

States and conformations

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