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	hartrees
Energy at 0K	-194.122079
Energy at 298.15K	-194.129129
Nuclear repulsion energy	152.036351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3034	10.67
2	A	3063	3001	6.37
3	A	3044	2983	16.07
4	A	2975	2914	6.85
5	A	1500	1469	2.96
6	A	1465	1435	11.56
7	A	1436	1407	2.28
8	A	1389	1361	7.53
9	A	1179	1155	0.73
10	A	1089	1067	0.72
11	A	1047	1026	0.37
12	A	899	881	30.63
13	A	833	816	0.05
14	A	547	536	2.46
15	A	296	290	1.60
16	A	178	175	0.01
17	A	138	135	2.27
18	A	3097	3034	22.68
19	A	3062	3000	5.45
20	A	3044	2983	15.97
21	A	2974	2913	60.44
22	A	2085	2043	10.08
23	A	1472	1442	13.96
24	A	1464	1434	12.20
25	A	1387	1359	6.16
26	A	1299	1273	13.17
27	A	1109	1087	2.93
28	A	1044	1023	0.00
29	A	982	962	26.07
30	A	723	709	26.10
31	A	570	559	13.55
32	A	228	223	0.80
33	A	160	157	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.411
C2	0.000	1.313	0.409
C3	0.000	-1.313	0.409
C4	-0.865	2.172	-0.455
C5	0.865	-2.172	-0.455
H6	0.683	1.844	1.091
H7	-0.683	-1.844	1.091
H8	-1.511	2.831	0.156
H9	-0.256	2.833	-1.099
H10	-1.514	1.562	-1.105
H11	1.511	-2.831	0.156
H12	0.256	-2.833	-1.099
H13	1.514	-1.562	-1.105

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3129	1.3129	2.4926	2.4926	2.0806	2.0806	3.2187	3.2209	2.6509	3.2187	3.2209	2.6509
C2	1.3129		2.6258	1.4937	3.6927	1.1017	3.3010	2.1563	2.1569	2.1549	4.4176	4.4195	3.5842
C3	1.3129	2.6258		3.6927	1.4937	3.3010	1.1017	4.4176	4.4195	3.5842	2.1563	2.1569	2.1549
C4	2.4926	1.4937	3.6927		4.6750	2.2119	4.3066	1.1065	1.1064	1.1022	5.5712	5.1693	4.4742
C5	2.4926	3.6927	1.4937	4.6750		4.3066	2.2119	5.5712	5.1693	4.4742	1.1065	1.1064	1.1022
H6	2.0806	1.1017	3.3010	2.2119	4.3066		3.9325	2.5809	2.5804	3.1185	4.8384	5.1823	4.1364
H7	2.0806	3.3010	1.1017	4.3066	2.2119	3.9325		4.8384	5.1823	4.1364	2.5809	2.5804	3.1185
H8	3.2187	2.1563	4.4176	1.1065	5.5712	2.5809	4.8384		1.7749	1.7882	6.4171	6.0644	5.4799
H9	3.2209	2.1569	4.4195	1.1064	5.1693	2.5804	5.1823	1.7749		1.7884	6.0644	5.6899	4.7382
H10	2.6509	2.1549	3.5842	1.1022	4.4742	3.1185	4.1364	1.7882	1.7884		5.4799	4.7382	4.3501
H11	3.2187	4.4176	2.1563	5.5712	1.1065	4.8384	2.5809	6.4171	6.0644	5.4799		1.7749	1.7882
H12	3.2209	4.4195	2.1569	5.1693	1.1064	5.1823	2.5804	6.0644	5.6899	4.7382	1.7749		1.7884
H13	2.6509	3.5842	2.1549	4.4742	1.1022	4.1364	3.1185	5.4799	4.7382	4.3501	1.7882	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.154	C1	C2	H6	118.751
C1	C3	C5	125.154	C1	C3	H7	118.751
C2	C1	C3	179.828	C2	C4	H8	111.179
C2	C4	H9	111.227	C2	C4	H10	111.325
C3	C5	H11	111.179	C3	C5	H12	111.227
C3	C5	H13	111.325	C4	C2	H6	116.095
C5	C3	H7	116.095	H8	C4	H9	106.652
H8	C4	H10	108.121	H9	C4	H10	108.146
H11	C5	H12	106.652	H11	C5	H13	108.121
H12	C5	H13	108.146

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	0.204
2	C	-0.272
3	C	-0.272
4	C	-0.539
5	C	-0.539
6	H	0.170
7	H	0.170
8	H	0.180
9	H	0.179
10	H	0.181
11	H	0.180
12	H	0.179
13	H	0.181

	x	y	z
x	5.781	-0.996	0.000
y	-0.996	13.469	0.000
z	0.000	0.000	5.680

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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