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	hartrees
Energy at 0K	-32.989280
Energy at 298.15K	-32.996196
Nuclear repulsion energy	81.530888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3031	25.61
2	A	3125	3018	0.36
3	A	3085	2979	41.08
4	A	3032	2928	10.55
5	A	1511	1459	4.69
6	A	1484	1433	9.01
7	A	1441	1391	0.01
8	A	1403	1355	1.39
9	A	1151	1111	0.01
10	A	1090	1052	1.95
11	A	1045	1009	0.11
12	A	891	861	36.67
13	A	823	795	0.07
14	A	520	502	3.71
15	A	280	271	1.47
16	A	172	166	0.05
17	A	133	128	2.49
18	A	3139	3031	59.02
19	A	3124	3016	0.25
20	A	3085	2979	42.26
21	A	3031	2927	98.47
22	A	2062	1991	15.35
23	A	1489	1438	10.47
24	A	1484	1433	8.51
25	A	1403	1355	6.20
26	A	1294	1250	26.56
27	A	1098	1060	4.71
28	A	1041	1005	0.89
29	A	950	917	17.94
30	A	703	679	33.70
31	A	556	537	10.90
32	A	221	213	0.97
33	A	153	148	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
C2	0.000	1.341	0.450
C3	0.000	-1.341	0.450
C4	-0.902	2.184	-0.451
C5	0.902	-2.184	-0.451
H6	0.680	1.874	1.128
H7	-0.680	-1.874	1.128
H8	-1.560	2.835	0.154
H9	-0.298	2.845	-1.101
H10	-1.534	1.549	-1.091
H11	1.560	-2.835	0.154
H12	0.298	-2.845	-1.101
H13	1.534	-1.549	-1.091

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3411	1.3411	2.5310	2.5310	2.1032	2.1032	3.2496	3.2566	2.6730	3.2496	3.2566	2.6730
C2	1.3411		2.6821	1.5283	3.7483	1.0979	3.3549	2.1797	2.1804	2.1838	4.4674	4.4736	3.6163
C3	1.3411	2.6821		3.7483	1.5283	3.3549	1.0979	4.4674	4.4736	3.6163	2.1797	2.1804	2.1838
C4	2.5310	1.5283	3.7483		4.7253	2.2566	4.3595	1.1060	1.1061	1.1005	5.6224	5.2101	4.5025
C5	2.5310	3.7483	1.5283	4.7253		4.3595	2.2566	5.6224	5.2101	4.5025	1.1060	1.1061	1.1005
H6	2.1032	1.0979	3.3549	2.2566	4.3595		3.9862	2.6244	2.6203	3.1509	4.8878	5.2320	4.1670
H7	2.1032	3.3549	1.0979	4.3595	2.2566	3.9862		4.8878	5.2320	4.1670	2.6244	2.6203	3.1509
H8	3.2496	2.1797	4.4674	1.1060	5.6224	2.6244	4.8878		1.7798	1.7900	6.4710	6.1058	5.5077
H9	3.2566	2.1804	4.4736	1.1061	5.2101	2.6203	5.2320	1.7798		1.7907	6.1058	5.7203	4.7599
H10	2.6730	2.1838	3.6163	1.1005	4.5025	3.1509	4.1670	1.7900	1.7907		5.5077	4.7599	4.3595
H11	3.2496	4.4674	2.1797	5.6224	1.1060	4.8878	2.6244	6.4710	6.1058	5.5077		1.7798	1.7900
H12	3.2566	4.4736	2.1804	5.2101	1.1061	5.2320	2.6203	6.1058	5.7203	4.7599	1.7798		1.7907
H13	2.6730	3.6163	2.1838	4.5025	1.1005	4.1670	3.1509	5.5077	4.7599	4.3595	1.7900	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.658	C1	C2	H6	118.814
C1	C3	C5	123.658	C1	C3	H7	118.814
C2	C1	C3	179.445	C2	C4	H8	110.647
C2	C4	H9	110.698	C2	C4	H10	111.304
C3	C5	H11	110.647	C3	C5	H12	110.698
C3	C5	H13	111.304	C4	C2	H6	117.528
C5	C3	H7	117.528	H8	C4	H9	107.134
H8	C4	H10	108.433	H9	C4	H10	108.491
H11	C5	H12	107.134	H11	C5	H13	108.433
H12	C5	H13	108.491

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

using model chemistry: B3LYP/CEP-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	-0.626
2	C	0.024
3	C	0.024
4	C	-0.471
5	C	-0.471
6	H	0.264
7	H	0.264
8	H	0.145
9	H	0.144
10	H	0.206
11	H	0.145
12	H	0.144
13	H	0.206

	x	y	z
x	5.933	-1.181	0.000
y	-1.181	13.791	0.000
z	0.000	0.000	5.813

<r²>	144.130
(<r²>)^1/2	12.005

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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