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	hartrees
Energy at 0K	-195.262426
Energy at 298.15K	-195.269428
Nuclear repulsion energy	150.737399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3034	27.72
2	A	3135	3014	3.13
3	A	3103	2983	34.84
4	A	3032	2914	10.66
5	A	1526	1467	4.87
6	A	1511	1452	12.24
7	A	1448	1392	0.82
8	A	1432	1377	6.60
9	A	1180	1134	0.62
10	A	1103	1061	1.59
11	A	1073	1031	0.09
12	A	918	883	35.86
13	A	821	790	0.01
14	A	533	513	5.43
15	A	295	283	1.06
16	A	167	161	0.06
17	A	136	130	3.27
18	A	3156	3034	57.94
19	A	3135	3013	2.35
20	A	3103	2983	36.14
21	A	3030	2913	85.02
22	A	2058	1978	13.00
23	A	1516	1457	17.57
24	A	1510	1452	11.46
25	A	1430	1374	5.86
26	A	1322	1271	10.75
27	A	1109	1066	6.33
28	A	1070	1028	0.12
29	A	973	936	19.27
30	A	728	700	29.97
31	A	568	546	15.50
32	A	219	210	1.82
33	A	153	147	2.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.419
C2	0.000	1.325	0.416
C3	0.000	-1.325	0.416
C4	-0.883	2.198	-0.464
C5	0.883	-2.198	-0.464
H6	0.678	1.851	1.093
H7	-0.678	-1.851	1.093
H8	-1.522	2.847	0.151
H9	-0.270	2.852	-1.101
H10	-1.527	1.591	-1.109
H11	1.522	-2.847	0.151
H12	0.270	-2.852	-1.101
H13	1.527	-1.591	-1.109

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3253	1.3253	2.5282	2.5282	2.0830	2.0830	3.2394	3.2433	2.6831	3.2394	3.2433	2.6831
C2	1.3253		2.6506	1.5215	3.7374	1.0930	3.3176	2.1684	2.1689	2.1740	4.4491	4.4523	3.6279
C3	1.3253	2.6506		3.7374	1.5215	3.3176	1.0930	4.4491	4.4523	3.6279	2.1684	2.1689	2.1740
C4	2.5282	1.5215	3.7374		4.7376	2.2319	4.3429	1.0992	1.0994	1.0949	5.6228	5.2191	4.5366
C5	2.5282	3.7374	1.5215	4.7376		4.3429	2.2319	5.6228	5.2191	4.5366	1.0992	1.0994	1.0949
H6	2.0830	1.0930	3.3176	2.2319	4.3429		3.9422	2.5921	2.5914	3.1269	4.8651	5.2055	4.1735
H7	2.0830	3.3176	1.0930	4.3429	2.2319	3.9422		4.8651	5.2055	4.1735	2.5921	2.5914	3.1269
H8	3.2394	2.1684	4.4491	1.0992	5.6228	2.5921	4.8651		1.7707	1.7793	6.4566	6.1040	5.5300
H9	3.2433	2.1689	4.4523	1.0994	5.2191	2.5914	5.2055	1.7707		1.7799	6.1040	5.7295	4.7928
H10	2.6831	2.1740	3.6279	1.0949	4.5366	3.1269	4.1735	1.7793	1.7799		5.5300	4.7928	4.4102
H11	3.2394	4.4491	2.1684	5.6228	1.0992	4.8651	2.5921	6.4566	6.1040	5.5300		1.7707	1.7793
H12	3.2433	4.4523	2.1689	5.2191	1.0994	5.2055	2.5914	6.1040	5.7295	4.7928	1.7707		1.7799
H13	2.6831	3.6279	2.1740	4.5366	1.0949	4.1735	3.1269	5.5300	4.7928	4.4102	1.7793	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.119	C1	C2	H6	118.621
C1	C3	C5	125.119	C1	C3	H7	118.621
C2	C1	C3	179.673	C2	C4	H8	110.629
C2	C4	H9	110.661	C2	C4	H10	111.337
C3	C5	H11	110.629	C3	C5	H12	110.661
C3	C5	H13	111.337	C4	C2	H6	116.259
C5	C3	H7	116.259	H8	C4	H9	107.293
H8	C4	H10	108.377	H9	C4	H10	108.412
H11	C5	H12	107.293	H11	C5	H13	108.377
H12	C5	H13	108.412

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

using model chemistry: B3LYP/SDD

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	0.071
2	C	-0.222
3	C	-0.222
4	C	-0.654
5	C	-0.654
6	H	0.210
7	H	0.210
8	H	0.208
9	H	0.207
10	H	0.217
11	H	0.208
12	H	0.207
13	H	0.217

	x	y	z
x	5.749	-0.900	0.000
y	-0.900	13.334	0.000
z	0.000	0.000	5.677

<r²>	175.126
(<r²>)^1/2	13.234

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

using model chemistry: B3LYP/SDD

States and conformations

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