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	hartrees
Energy at 0K	-194.636157
Energy at 298.15K	-194.643550
HF Energy	-193.932585
Nuclear repulsion energy	156.664276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3004	3.90
2	A'	3198	3001	10.98
3	A'	3189	2992	29.33
4	A'	3109	2917	16.51
5	A'	3087	2896	32.10
6	A'	2107	1977	14.09
7	A'	1564	1467	4.97
8	A'	1555	1459	0.40
9	A'	1537	1442	2.01
10	A'	1480	1389	4.88
11	A'	1429	1340	11.19
12	A'	1404	1317	0.82
13	A'	1190	1117	0.72
14	A'	1132	1062	3.60
15	A'	1029	965	0.47
16	A'	896	841	46.21
17	A'	883	829	10.39
18	A'	650	609	2.06
19	A'	371	348	2.52
20	A'	156	146	0.19
21	A"	3278	3075	4.81
22	A"	3190	2993	27.27
23	A"	3118	2926	18.79
24	A"	1557	1461	6.98
25	A"	1332	1249	0.05
26	A"	1150	1079	2.44
27	A"	1062	996	0.11
28	A"	929	872	13.33
29	A"	819	769	3.51
30	A"	533	500	4.59
31	A"	337	317	4.90
32	A"	266	249	0.01
33	A"	93	88	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.400	0.455	0.000
C2	-1.450	-1.069	0.000
C3	0.000	1.022	0.000
C4	1.104	0.313	0.000
C5	2.210	-0.393	0.000
H6	-1.933	0.846	0.876
H7	-1.933	0.846	-0.876
H8	-0.949	-1.476	-0.884
H9	-2.486	-1.418	0.000
H10	-0.949	-1.476	0.884
H11	0.081	2.110	0.000
H12	2.692	-0.695	-0.926
H13	2.692	-0.695	0.926

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5247	1.5105	2.5081	3.7081	1.0978	1.0978	2.1709	2.1652	2.1709	2.2210	4.3500	4.3500
C2	1.5247		2.5444	2.9039	3.7213	2.1608	2.1608	1.0940	1.0940	1.0940	3.5284	4.2601	4.2601
C3	1.5105	2.5444		1.3120	2.6242	2.1299	2.1299	2.8148	3.4838	2.8148	1.0910	3.3245	3.3245
C4	2.5081	2.9039	1.3120		1.3122	3.2059	3.2059	2.8636	3.9863	2.8636	2.0675	2.0966	2.0966
C5	3.7081	3.7213	2.6242	1.3122		4.4124	4.4124	3.4546	4.8069	3.4546	3.2860	1.0869	1.0869
H6	1.0978	2.1608	2.1299	3.2059	4.4124		1.7522	3.0753	2.4898	2.5221	2.5344	5.1977	4.8754
H7	1.0978	2.1608	2.1299	3.2059	4.4124	1.7522		2.5221	2.4898	3.0753	2.5344	4.8754	5.1977
H8	2.1709	1.0940	2.8148	2.8636	3.4546	3.0753	2.5221		1.7740	1.7672	3.8345	3.7242	4.1405
H9	2.1652	1.0940	3.4838	3.9863	4.8069	2.4898	2.4898	1.7740		1.7740	4.3634	5.3099	5.3099
H10	2.1709	1.0940	2.8148	2.8636	3.4546	2.5221	3.0753	1.7672	1.7740		3.8345	4.1405	3.7242
H11	2.2210	3.5284	1.0910	2.0675	3.2860	2.5344	2.5344	3.8345	4.3634	3.8345		3.9424	3.9424
H12	4.3500	4.2601	3.3245	2.0966	1.0869	5.1977	4.8754	3.7242	5.3099	4.1405	3.9424		1.8525
H13	4.3500	4.2601	3.3245	2.0966	1.0869	4.8754	5.1977	4.1405	5.3099	3.7242	3.9424	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.919	C1	C2	H9	110.465
C1	C2	H10	110.919	C1	C3	C4	125.251
C1	C3	H11	116.316	C2	C1	C3	113.920
C2	C1	H6	109.896	C2	C1	H7	109.896
C3	C1	H6	108.456	C3	C1	H7	108.456
C3	C4	C5	179.884	C4	C3	H11	118.433
C4	C5	H12	121.549	C4	C5	H13	121.549
H6	C1	H7	105.892	H8	C2	H9	108.343
H8	C2	H10	107.748	H9	C2	H10	108.343
H12	C5	H13	116.900

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: MP3=FULL/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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All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)