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	hartrees
Energy at 0K	-195.023930
Energy at 298.15K	-195.030854
Nuclear repulsion energy	151.260296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3044	12.42
2	A	3054	3012	7.47
3	A	3031	2989	20.42
4	A	2972	2931	7.55
5	A	1479	1459	2.58
6	A	1447	1428	5.26
7	A	1411	1392	0.22
8	A	1362	1344	1.30
9	A	1142	1127	0.13
10	A	1060	1046	1.10
11	A	1018	1004	0.08
12	A	870	858	20.43
13	A	811	800	0.02
14	A	531	523	2.32
15	A	284	280	1.39
16	A	177	175	0.01
17	A	135	133	1.55
18	A	3086	3044	28.12
19	A	3053	3011	8.17
20	A	3031	2989	20.44
21	A	2971	2930	71.65
22	A	2028	2001	8.83
23	A	1455	1435	6.34
24	A	1447	1427	5.67
25	A	1359	1341	4.66
26	A	1273	1256	22.77
27	A	1073	1059	2.08
28	A	1014	1000	0.11
29	A	945	932	17.85
30	A	681	671	17.23
31	A	559	552	10.94
32	A	223	220	0.54
33	A	158	156	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.413
C2	0.000	1.318	0.412
C3	0.000	-1.318	0.412
C4	-0.875	2.187	-0.460
C5	0.875	-2.187	-0.460
H6	0.684	1.841	1.097
H7	-0.684	-1.841	1.097
H8	-1.517	2.844	0.155
H9	-0.263	2.848	-1.100
H10	-1.523	1.580	-1.109
H11	1.517	-2.844	0.155
H12	0.263	-2.848	-1.100
H13	1.523	-1.580	-1.109

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3179	1.3179	2.5124	2.5124	2.0794	2.0794	3.2331	3.2356	2.6706	3.2331	3.2356	2.6706
C2	1.3179		2.6358	1.5106	3.7166	1.1000	3.3037	2.1666	2.1671	2.1683	4.4367	4.4396	3.6098
C3	1.3179	2.6358		3.7166	1.5106	3.3037	1.1000	4.4367	4.4396	3.6098	2.1666	2.1671	2.1683
C4	2.5124	1.5106	3.7166		4.7117	2.2303	4.3226	1.1046	1.1045	1.0998	5.6043	5.2019	4.5127
C5	2.5124	3.7166	1.5106	4.7117		4.3226	2.2303	5.6043	5.2019	4.5127	1.1046	1.1045	1.0998
H6	2.0794	1.1000	3.3037	2.2303	4.3226		3.9277	2.5954	2.5955	3.1311	4.8502	5.1949	4.1557
H7	2.0794	3.3037	1.1000	4.3226	2.2303	3.9277		4.8502	5.1949	4.1557	2.5954	2.5955	3.1311
H8	3.2331	2.1666	4.4367	1.1046	5.6043	2.5954	4.8502		1.7732	1.7870	6.4455	6.0940	5.5139
H9	3.2356	2.1671	4.4396	1.1045	5.2019	2.5955	5.1949	1.7732		1.7872	6.0940	5.7204	4.7748
H10	2.6706	2.1683	3.6098	1.0998	4.5127	3.1311	4.1557	1.7870	1.7872		5.5139	4.7748	4.3889
H11	3.2331	4.4367	2.1666	5.6043	1.1046	4.8502	2.5954	6.4455	6.0940	5.5139		1.7732	1.7870
H12	3.2356	4.4396	2.1671	5.2019	1.1045	5.1949	2.5955	6.0940	5.7204	4.7748	1.7732		1.7872
H13	2.6706	3.6098	2.1683	4.5127	1.0998	4.1557	3.1311	5.5139	4.7748	4.3889	1.7870	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.164	C1	C2	H6	118.354
C1	C3	C5	125.164	C1	C3	H7	118.354
C2	C1	C3	179.922	C2	C4	H8	110.926
C2	C4	H9	110.972	C2	C4	H10	111.349
C3	C5	H11	110.926	C3	C5	H12	110.972
C3	C5	H13	111.349	C4	C2	H6	116.482
C5	C3	H7	116.482	H8	C4	H9	106.771
H8	C4	H10	108.316	H9	C4	H10	108.340
H11	C5	H12	106.771	H11	C5	H13	108.316
H12	C5	H13	108.340

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

using model chemistry: PBEPBE/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	0.298
2	C	-0.284
3	C	-0.284
4	C	-0.384
5	C	-0.384
6	H	0.120
7	H	0.120
8	H	0.134
9	H	0.133
10	H	0.132
11	H	0.134
12	H	0.133
13	H	0.132

	x	y	z
x	6.033	-1.119	0.000
y	-1.119	13.762	0.000
z	0.000	0.000	5.916

<r²>	173.735
(<r²>)^1/2	13.181

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

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

States and conformations

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