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	hartrees
Energy at 0K	-195.170944
Energy at 298.15K	-195.178010
HF Energy	-194.899542
Nuclear repulsion energy	152.586325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3020	14.81
2	A	3133	3006	0.10
3	A	3099	2973	19.45
4	A	3046	2922	7.73
5	A	1523	1461	3.49
6	A	1498	1437	5.09
7	A	1452	1393	0.00
8	A	1417	1359	2.10
9	A	1169	1121	0.00
10	A	1100	1055	1.81
11	A	1067	1024	0.25
12	A	908	871	22.53
13	A	829	795	0.02
14	A	540	519	4.79
15	A	295	283	0.98
16	A	172	165	0.03
17	A	137	131	1.79
18	B	3148	3020	33.39
19	B	3132	3005	0.25
20	B	3099	2973	19.33
21	B	3045	2922	67.83
22	B	2052	1968	12.35
23	B	1507	1446	8.93
24	B	1497	1436	5.38
25	B	1413	1356	5.91
26	B	1320	1266	21.26
27	B	1107	1062	2.18
28	B	1064	1021	1.10
29	B	968	929	13.05
30	B	713	684	16.66
31	B	573	550	12.96
32	B	226	217	0.85
33	B	155	148	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.283
C2	0.000	1.305	0.387
C3	0.000	-1.305	0.387
C4	0.610	2.461	-0.406
C5	-0.610	-2.461	-0.406
H6	0.769	1.655	1.069
H7	-0.769	-1.655	1.069
H8	0.337	3.405	0.053
H9	1.691	2.373	-0.426
H10	0.255	2.465	-1.435
H11	-0.337	-3.405	0.053
H12	-1.691	-2.373	-0.426
H13	-0.255	-2.465	-1.435

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3091	1.3091	2.6271	2.6271	1.9877	1.9877	3.4297	2.9993	3.0157	3.4297	2.9993	3.0157
C2	1.3091		2.6099	1.5288	3.8965	1.0860	3.1338	2.1534	2.1596	2.1758	4.7341	4.1295	4.1955
C3	1.3091	2.6099		3.8965	1.5288	3.1338	1.0860	4.7341	4.1295	4.1955	2.1534	2.1596	2.1758
C4	2.6271	1.5288	3.8965		5.0707	1.6876	4.5849	1.0847	1.0854	1.0890	5.9599	5.3542	5.1066
C5	2.6271	3.8965	1.5288	5.0707		4.5849	1.6876	5.9599	5.3542	5.1066	1.0847	1.0854	1.0890
H6	1.9877	1.0860	3.1338	1.6876	4.5849		3.6512	2.0689	1.8972	2.6815	5.2791	4.9520	4.9297
H7	1.9877	3.1338	1.0860	4.5849	1.6876	3.6512		5.2791	4.9520	4.9297	2.0689	1.8972	2.6815
H8	3.4297	2.1534	4.7341	1.0847	5.9599	2.0689	5.2791		1.7686	1.7623	6.8440	6.1432	6.0853
H9	2.9993	2.1596	4.1295	1.0854	5.3542	1.8972	4.9520	1.7686		1.7578	6.1432	5.8289	5.3125
H10	3.0157	2.1758	4.1955	1.0890	5.1066	2.6815	4.9297	1.7623	1.7578		6.0853	5.3125	4.9571
H11	3.4297	4.7341	2.1534	5.9599	1.0847	5.2791	2.0689	6.8440	6.1432	6.0853		1.7686	1.7623
H12	2.9993	4.1295	2.1596	5.3542	1.0854	4.9520	1.8972	6.1432	5.8289	5.3125	1.7686		1.7578
H13	3.0157	4.1955	2.1758	5.1066	1.0890	4.9297	2.6815	6.0853	5.3125	4.9571	1.7623	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	135.415	C1	C2	H6	111.839
C1	C3	C5	135.415	C1	C3	H7	111.839
C2	C1	C3	170.815	C2	C4	H8	109.804
C2	C4	H9	110.256	C2	C4	H10	111.329
C3	C5	H11	109.804	C3	C5	H12	110.256
C3	C5	H13	111.329	C4	C2	H6	78.389
C5	C3	H7	78.389	H8	C4	H9	109.173
H8	C4	H10	108.339	H9	C4	H10	107.879
H11	C5	H12	109.173	H11	C5	H13	108.339
H12	C5	H13	107.879

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

using model chemistry: B2PLYP/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	-0.023
2	C	-0.167
3	C	-0.167
4	C	-0.259
5	C	-0.259
6	H	0.138
7	H	0.138
8	H	0.099
9	H	0.098
10	H	0.102
11	H	0.099
12	H	0.098
13	H	0.102

	x	y	z
x	7.022	-1.143	0.000
y	-1.143	14.147	0.000
z	0.000	0.000	6.899

<r²>	171.390
(<r²>)^1/2	13.092

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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