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	hartrees
Energy at 0K	-194.009511
Energy at 298.15K	-194.016920
Nuclear repulsion energy	153.328869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2982	11.89
2	A	3241	2951	6.98
3	A	3200	2913	30.12
4	A	3156	2874	9.47
5	A	1630	1484	4.61
6	A	1601	1457	4.97
7	A	1567	1427	0.09
8	A	1532	1394	1.05
9	A	1239	1128	0.17
10	A	1185	1079	3.16
11	A	1163	1059	2.27
12	A	995	905	23.95
13	A	878	799	0.10
14	A	590	537	7.78
15	A	323	295	0.93
16	A	185	168	0.13
17	A	152	138	2.09
18	A	3275	2981	27.54
19	A	3241	2950	20.33
20	A	3200	2913	30.32
21	A	3155	2872	97.17
22	A	2198	2001	33.44
23	A	1610	1465	8.13
24	A	1600	1457	5.34
25	A	1531	1394	9.38
26	A	1420	1293	31.45
27	A	1188	1081	3.35
28	A	1162	1058	3.10
29	A	1017	926	9.92
30	A	791	721	16.11
31	A	623	567	17.29
32	A	252	229	1.39
33	A	166	151	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.410
C2	0.000	1.294	0.411
C3	0.000	-1.294	0.411
C4	-0.875	2.157	-0.459
C5	0.875	-2.157	-0.459
H6	0.672	1.799	1.085
H7	-0.672	-1.799	1.085
H8	-1.505	2.796	0.150
H9	-0.270	2.802	-1.087
H10	-1.508	1.556	-1.095
H11	1.505	-2.796	0.150
H12	0.270	-2.802	-1.087
H13	1.508	-1.556	-1.095

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2939	1.2939	2.4847	2.4847	2.0357	2.0357	3.1860	3.1885	2.6381	3.1860	3.1885	2.6381
C2	1.2939		2.5878	1.5058	3.6652	1.0774	3.2360	2.1425	2.1431	2.1476	4.3659	4.3700	3.5586
C3	1.2939	2.5878		3.6652	1.5058	3.2360	1.0774	4.3659	4.3700	3.5586	2.1425	2.1431	2.1476
C4	2.4847	1.5058	3.6652		4.6559	2.2144	4.2520	1.0846	1.0846	1.0809	5.5290	5.1287	4.4576
C5	2.4847	3.6652	1.5058	4.6559		4.2520	2.2144	5.5290	5.1287	4.4576	1.0846	1.0846	1.0809
H6	2.0357	1.0774	3.2360	2.2144	4.2520		3.8407	2.5705	2.5713	3.0928	4.7628	5.1043	4.0875
H7	2.0357	3.2360	1.0774	4.2520	2.2144	3.8407		4.7628	5.1043	4.0875	2.5705	2.5713	3.0928
H8	3.1860	2.1425	4.3659	1.0846	5.5290	2.5705	4.7628		1.7484	1.7573	6.3508	6.0019	5.4378
H9	3.1885	2.1431	4.3700	1.0846	5.1287	2.5713	5.1043	1.7484		1.7575	6.0019	5.6308	4.7069
H10	2.6381	2.1476	3.5586	1.0809	4.4576	3.0928	4.0875	1.7573	1.7575		5.4378	4.7069	4.3339
H11	3.1860	4.3659	2.1425	5.5290	1.0846	4.7628	2.5705	6.3508	6.0019	5.4378		1.7484	1.7573
H12	3.1885	4.3700	2.1431	5.1287	1.0846	5.1043	2.5713	6.0019	5.6308	4.7069	1.7484		1.7575
H13	2.6381	3.5586	2.1476	4.4576	1.0809	4.0875	3.0928	5.4378	4.7069	4.3339	1.7573	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.950	C1	C2	H6	118.004
C1	C3	C5	124.950	C1	C3	H7	118.004
C2	C1	C3	179.879	C2	C4	H8	110.549
C2	C4	H9	110.596	C2	C4	H10	111.181
C3	C5	H11	110.549	C3	C5	H12	110.596
C3	C5	H13	111.181	C4	C2	H6	117.046
C5	C3	H7	117.046	H8	C4	H9	107.414
H8	C4	H10	108.480	H9	C4	H10	108.504
H11	C5	H12	107.414	H11	C5	H13	108.480
H12	C5	H13	108.504

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

using model chemistry: HF/aug-cc-pVTZ

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	0.738
2	C	-0.610
3	C	-0.610
4	C	-0.829
5	C	-0.829
6	H	0.280
7	H	0.280
8	H	0.263
9	H	0.270
10	H	0.256
11	H	0.263
12	H	0.270
13	H	0.256

	x	y	z
x	7.417	-1.058	0.000
y	-1.058	14.266	0.000
z	0.000	0.000	7.311

<r²>	170.153
(<r²>)^1/2	13.044

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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