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	hartrees
Energy at 0K	-195.305378
Energy at 298.15K	-195.312440
Nuclear repulsion energy	151.934305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3016	18.67
2	A	3121	2998	3.77
3	A	3085	2964	25.99
4	A	3033	2914	7.75
5	A	1527	1467	2.39
6	A	1498	1439	4.51
7	A	1460	1403	0.13
8	A	1417	1362	0.80
9	A	1171	1125	0.01
10	A	1097	1054	1.42
11	A	1061	1019	0.02
12	A	906	870	19.11
13	A	830	797	0.00
14	A	548	527	2.67
15	A	294	283	1.21
16	A	177	170	0.00
17	A	140	135	1.31
18	A	3139	3016	40.26
19	A	3119	2997	3.37
20	A	3085	2964	25.57
21	A	3032	2913	77.87
22	A	2080	1998	10.96
23	A	1506	1447	5.35
24	A	1497	1439	4.81
25	A	1414	1359	6.62
26	A	1321	1269	24.13
27	A	1103	1060	2.92
28	A	1058	1017	0.37
29	A	964	926	13.33
30	A	711	683	15.03
31	A	578	555	10.85
32	A	231	222	0.53
33	A	160	154	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.412
C2	0.000	1.310	0.413
C3	0.000	-1.310	0.413
C4	-0.874	2.179	-0.459
C5	0.874	-2.179	-0.459
H6	0.680	1.829	1.091
H7	-0.680	-1.829	1.091
H8	-1.512	2.829	0.151
H9	-0.265	2.833	-1.095
H10	-1.517	1.575	-1.104
H11	1.512	-2.829	0.151
H12	0.265	-2.833	-1.095
H13	1.517	-1.575	-1.104

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3096	1.3096	2.5042	2.5042	2.0660	2.0660	3.2185	3.2199	2.6610	3.2185	3.2199	2.6610
C2	1.3096		2.6192	1.5102	3.7007	1.0916	3.2820	2.1595	2.1599	2.1617	4.4143	4.4168	3.5952
C3	1.3096	2.6192		3.7007	1.5102	3.2820	1.0916	4.4143	4.4168	3.5952	2.1595	2.1599	2.1617
C4	2.5042	1.5102	3.7007		4.6955	2.2229	4.3018	1.0968	1.0968	1.0925	5.5812	5.1793	4.4974
C5	2.5042	3.7007	1.5102	4.6955		4.3018	2.2229	5.5812	5.1793	4.4974	1.0968	1.0968	1.0925
H6	2.0660	1.0916	3.2820	2.2229	4.3018		3.9021	2.5859	2.5845	3.1159	4.8244	5.1660	4.1363
H7	2.0660	3.2820	1.0916	4.3018	2.2229	3.9021		4.8244	5.1660	4.1363	2.5859	2.5845	3.1159
H8	3.2185	2.1595	4.4143	1.0968	5.5812	2.5859	4.8244		1.7629	1.7746	6.4160	6.0644	5.4910
H9	3.2199	2.1599	4.4168	1.0968	5.1793	2.5845	5.1660	1.7629		1.7751	6.0644	5.6916	4.7552
H10	2.6610	2.1617	3.5952	1.0925	4.4974	3.1159	4.1363	1.7746	1.7751		5.4910	4.7552	4.3739
H11	3.2185	4.4143	2.1595	5.5812	1.0968	4.8244	2.5859	6.4160	6.0644	5.4910		1.7629	1.7746
H12	3.2199	4.4168	2.1599	5.1793	1.0968	5.1660	2.5845	6.0644	5.6916	4.7552	1.7629		1.7751
H13	2.6610	3.5952	2.1617	4.4974	1.0925	4.1363	3.1159	5.4910	4.7552	4.3739	1.7746	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.112	C1	C2	H6	118.435
C1	C3	C5	125.112	C1	C3	H7	118.435
C2	C1	C3	179.897	C2	C4	H8	110.862
C2	C4	H9	110.898	C2	C4	H10	111.306
C3	C5	H11	110.862	C3	C5	H12	110.898
C3	C5	H13	111.306	C4	C2	H6	116.453
C5	C3	H7	116.453	H8	C4	H9	106.961
H8	C4	H10	108.308	H9	C4	H10	108.352
H11	C5	H12	106.961	H11	C5	H13	108.308
H12	C5	H13	108.352

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

using model chemistry: B3LYP/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	0.279
2	C	-0.261
3	C	-0.261
4	C	-0.331
5	C	-0.331
6	H	0.106
7	H	0.106
8	H	0.116
9	H	0.116
10	H	0.115
11	H	0.116
12	H	0.116
13	H	0.115

	x	y	z
x	5.863	-1.020	0.000
y	-1.020	13.404	0.000
z	0.000	0.000	5.756

<r²>	172.540
(<r²>)^1/2	13.135

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

using model chemistry: B3LYP/6-31G**

States and conformations

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