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	hartrees
Energy at 0K	-194.304745
Energy at 298.15K	-194.311725
HF Energy	-193.875033
Nuclear repulsion energy	149.201752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3030	28.68
2	A	3131	3016	0.61
3	A	3106	2991	32.75
4	A	3016	2905	13.40
5	A	1543	1486	3.47
6	A	1524	1468	8.26
7	A	1457	1404	4.74
8	A	1444	1391	0.06
9	A	1179	1135	0.20
10	A	1119	1078	2.25
11	A	1095	1055	0.04
12	A	926	892	31.91
13	A	809	779	0.01
14	A	524	504	5.87
15	A	295	284	0.95
16	A	163	157	0.17
17	A	134	129	2.85
18	A	3148	3032	51.36
19	A	3131	3016	13.92
20	A	3106	2991	34.49
21	A	3015	2904	74.71
22	A	1996	1923	4.52
23	A	1539	1482	11.73
24	A	1523	1467	8.26
25	A	1455	1401	4.54
26	A	1351	1301	8.53
27	A	1119	1078	7.02
28	A	1093	1053	0.65
29	A	970	934	9.88
30	A	725	698	26.75
31	A	562	541	14.17
32	A	218	210	1.71
33	A	148	142	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.427
C2	0.000	1.343	0.424
C3	0.000	-1.343	0.424
C4	-0.900	2.213	-0.473
C5	0.900	-2.213	-0.473
H6	0.681	1.874	1.105
H7	-0.681	-1.874	1.105
H8	-1.550	2.863	0.142
H9	-0.288	2.864	-1.124
H10	-1.540	1.580	-1.111
H11	1.550	-2.863	0.142
H12	0.288	-2.864	-1.124
H13	1.540	-1.580	-1.111

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3433	1.3433	2.5534	2.5534	2.1058	2.1058	3.2680	3.2701	2.6899	3.2680	3.2701	2.6899
C2	1.3433		2.6867	1.5405	3.7769	1.0991	3.3583	2.1890	2.1894	2.1877	4.4916	4.4927	3.6436
C3	1.3433	2.6867		3.7769	1.5405	3.3583	1.0991	4.4916	4.4927	3.6436	2.1890	2.1894	2.1877
C4	2.5534	1.5405	3.7769		4.7786	2.2595	4.3868	1.1056	1.1058	1.1032	5.6699	5.2550	4.5552
C5	2.5534	3.7769	1.5405	4.7786		4.3868	2.2595	5.6699	5.2550	4.5552	1.1056	1.1058	1.1032
H6	2.1058	1.0991	3.3583	2.2595	4.3868		3.9877	2.6234	2.6240	3.1511	4.9113	5.2511	4.1929
H7	2.1058	3.3583	1.0991	4.3868	2.2595	3.9877		4.9113	5.2511	4.1929	2.6234	2.6240	3.1511
H8	3.2680	2.1890	4.4916	1.1056	5.6699	2.6234	4.9113		1.7877	1.7933	6.5110	6.1464	5.5549
H9	3.2701	2.1894	4.4927	1.1058	5.2550	2.6240	5.2511	1.7877		1.7938	6.1464	5.7575	4.8054
H10	2.6899	2.1877	3.6436	1.1032	4.5552	3.1511	4.1929	1.7933	1.7938		5.5549	4.8054	4.4125
H11	3.2680	4.4916	2.1890	5.6699	1.1056	4.9113	2.6234	6.5110	6.1464	5.5549		1.7877	1.7933
H12	3.2701	4.4927	2.1894	5.2550	1.1058	5.2511	2.6240	6.1464	5.7575	4.8054	1.7877		1.7938
H13	2.6899	3.6436	2.1877	4.5552	1.1032	4.1929	3.1511	5.5549	4.8054	4.4125	1.7933	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.464	C1	C2	H6	118.785
C1	C3	C5	124.464	C1	C3	H7	118.785
C2	C1	C3	179.754	C2	C4	H8	110.558
C2	C4	H9	110.578	C2	C4	H10	110.602
C3	C5	H11	110.558	C3	C5	H12	110.578
C3	C5	H13	110.602	C4	C2	H6	116.752
C5	C3	H7	116.752	H8	C4	H9	107.875
H8	C4	H10	108.558	H9	C4	H10	108.588
H11	C5	H12	107.875	H11	C5	H13	108.558
H12	C5	H13	108.588

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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