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	hartrees
Energy at 0K	-195.013068
Energy at 298.15K	-195.019976
Nuclear repulsion energy	151.202498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3032	13.88
2	A	3053	3002	7.83
3	A	3026	2976	21.57
4	A	2972	2923	7.55
5	A	1493	1468	2.77
6	A	1465	1441	5.66
7	A	1422	1398	0.17
8	A	1381	1358	1.48
9	A	1150	1131	0.14
10	A	1070	1052	0.97
11	A	1028	1011	0.09
12	A	872	857	20.92
13	A	815	801	0.02
14	A	533	524	2.22
15	A	285	281	1.41
16	A	170	167	0.00
17	A	136	134	1.53
18	A	3083	3032	30.77
19	A	3051	3001	9.46
20	A	3026	2976	21.60
21	A	2971	2922	74.56
22	A	2029	1996	8.16
23	A	1474	1449	6.74
24	A	1464	1440	6.09
25	A	1378	1355	4.77
26	A	1286	1265	22.52
27	A	1081	1063	2.56
28	A	1023	1006	0.10
29	A	950	934	17.44
30	A	682	671	17.84
31	A	561	552	10.71
32	A	224	220	0.57
33	A	152	150	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.415
C2	0.000	1.318	0.413
C3	0.000	-1.318	0.413
C4	-0.875	2.187	-0.460
C5	0.875	-2.187	-0.460
H6	0.683	1.845	1.097
H7	-0.683	-1.845	1.097
H8	-1.518	2.844	0.154
H9	-0.263	2.847	-1.101
H10	-1.524	1.578	-1.110
H11	1.518	-2.844	0.154
H12	0.263	-2.847	-1.101
H13	1.524	-1.578	-1.110

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3181	1.3181	2.5128	2.5128	2.0823	2.0823	3.2343	3.2367	2.6712	3.2343	3.2367	2.6712
C2	1.3181		2.6361	1.5112	3.7166	1.1009	3.3075	2.1679	2.1684	2.1697	4.4378	4.4401	3.6092
C3	1.3181	2.6361		3.7166	1.5112	3.3075	1.1009	4.4378	4.4401	3.6092	2.1679	2.1684	2.1697
C4	2.5128	1.5112	3.7166		4.7109	2.2296	4.3262	1.1059	1.1059	1.1011	5.6049	5.2009	4.5110
C5	2.5128	3.7166	1.5112	4.7109		4.3262	2.2296	5.6049	5.2009	4.5110	1.1059	1.1059	1.1011
H6	2.0823	1.1009	3.3075	2.2296	4.3262		3.9350	2.5946	2.5945	3.1321	4.8551	5.1988	4.1581
H7	2.0823	3.3075	1.1009	4.3262	2.2296	3.9350		4.8551	5.1988	4.1581	2.5946	2.5945	3.1321
H8	3.2343	2.1679	4.4378	1.1059	5.6049	2.5946	4.8551		1.7757	1.7892	6.4476	6.0944	5.5139
H9	3.2367	2.1684	4.4401	1.1059	5.2009	2.5945	5.1988	1.7757		1.7894	6.0944	5.7192	4.7723
H10	2.6712	2.1697	3.6092	1.1011	4.5110	3.1321	4.1581	1.7892	1.7894		5.5139	4.7723	4.3868
H11	3.2343	4.4378	2.1679	5.6049	1.1059	4.8551	2.5946	6.4476	6.0944	5.5139		1.7757	1.7892
H12	3.2367	4.4401	2.1684	5.2009	1.1059	5.1988	2.5945	6.0944	5.7192	4.7723	1.7757		1.7894
H13	2.6712	3.6092	2.1697	4.5110	1.1011	4.1581	3.1321	5.5139	4.7723	4.3868	1.7892	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.145	C1	C2	H6	118.538
C1	C3	C5	125.145	C1	C3	H7	118.538
C2	C1	C3	179.835	C2	C4	H8	110.911
C2	C4	H9	110.948	C2	C4	H10	111.342
C3	C5	H11	110.911	C3	C5	H12	110.948
C3	C5	H13	111.342	C4	C2	H6	116.317
C5	C3	H7	116.317	H8	C4	H9	106.804
H8	C4	H10	108.327	H9	C4	H10	108.347
H11	C5	H12	106.804	H11	C5	H13	108.327
H12	C5	H13	108.347

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

using model chemistry: PBEPBEultrafine/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	0.328
2	C	-0.325
3	C	-0.325
4	C	-0.510
5	C	-0.510
6	H	0.157
7	H	0.157
8	H	0.171
9	H	0.170
10	H	0.173
11	H	0.171
12	H	0.170
13	H	0.173

	x	y	z
x	5.943	-1.107	0.000
y	-1.107	13.659	0.000
z	0.000	0.000	5.829

<r²>	173.794
(<r²>)^1/2	13.183

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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