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	hartrees
Energy at 0K	-194.913471
Energy at 298.15K	-194.920631
HF Energy	-194.007814
Nuclear repulsion energy	158.178666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3023	14.78
2	A₁	3181	3020	1.96
3	A₁	3078	2922	42.54
4	A₁	2068	1964	17.17
5	A₁	1537	1459	0.02
6	A₁	1492	1416	4.65
7	A₁	1418	1347	0.43
8	A₁	1328	1261	13.10
9	A₁	1035	982	6.24
10	A₁	751	713	0.09
11	A₁	342	324	0.09
12	A₂	3137	2978	0.00
13	A₂	1499	1423	0.00
14	A₂	1013	961	0.00
15	A₂	628	596	0.00
16	A₂	175	167	0.00
17	B₁	3253	3088	1.33
18	B₁	3137	2978	30.22
19	B₁	1515	1439	15.55
20	B₁	1107	1051	0.00
21	B₁	1030	978	0.79
22	B₁	451	429	0.35
23	B₁	264	251	4.74
24	B₁	190	180	1.83
25	B₂	3181	3020	10.94
26	B₂	3076	2920	15.92
27	B₂	1508	1431	6.31
28	B₂	1406	1335	6.22
29	B₂	1247	1184	4.03
30	B₂	981	931	0.17
31	B₂	894	849	49.05
32	B₂	596	566	10.34
33	B₂	177	168	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.232
C2	0.000	0.000	0.927
H3	-0.922	0.000	2.791
H4	0.922	0.000	2.791
C5	0.000	0.000	-0.378
C6	0.000	1.274	-1.167
C7	0.000	-1.274	-1.167
H8	0.000	2.141	-0.516
H9	0.000	-2.141	-0.516
H10	0.877	1.317	-1.808
H11	-0.877	1.317	-1.808
H12	-0.877	-1.317	-1.808
H13	0.877	-1.317	-1.808

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3048	1.0783	1.0783	2.6096	3.6290	3.6290	3.4834	3.4834	4.3390	4.3390	4.3390	4.3390
C2	1.3048		2.0797	2.0797	1.3048	2.4504	2.4504	2.5818	2.5818	3.1601	3.1601	3.1601	3.1601
H3	1.0783	2.0797		1.8438	3.3004	4.2584	4.2584	4.0462	4.0462	5.1114	4.7846	4.7846	5.1114
H4	1.0783	2.0797	1.8438		3.3004	4.2584	4.2584	4.0462	4.0462	4.7846	5.1114	5.1114	4.7846
C5	2.6096	1.3048	3.3004	3.3004		1.4981	1.4981	2.1452	2.1452	2.1333	2.1333	2.1333	2.1333
C6	3.6290	2.4504	4.2584	4.2584	1.4981		2.5475	1.0836	3.4758	1.0877	1.0877	2.8099	2.8099
C7	3.6290	2.4504	4.2584	4.2584	1.4981	2.5475		3.4758	1.0836	2.8099	2.8099	1.0877	1.0877
H8	3.4834	2.5818	4.0462	4.0462	2.1452	1.0836	3.4758		4.2814	1.7653	1.7653	3.7944	3.7944
H9	3.4834	2.5818	4.0462	4.0462	2.1452	3.4758	1.0836	4.2814		3.7944	3.7944	1.7653	1.7653
H10	4.3390	3.1601	5.1114	4.7846	2.1333	1.0877	2.8099	1.7653	3.7944		1.7541	3.1653	2.6348
H11	4.3390	3.1601	4.7846	5.1114	2.1333	1.0877	2.8099	1.7653	3.7944	1.7541		2.6348	3.1653
H12	4.3390	3.1601	4.7846	5.1114	2.1333	2.8099	1.0877	3.7944	1.7653	3.1653	2.6348		1.7541
H13	4.3390	3.1601	5.1114	4.7846	2.1333	2.8099	1.0877	3.7944	1.7653	2.6348	3.1653	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.249
C2	C1	H4	121.249	C2	C5	C6	121.758
C2	C5	C7	121.758	H3	C1	H4	117.502
C5	C6	H8	111.376	C5	C6	H10	110.166
C5	C6	H11	110.166	C5	C7	H9	111.376
C5	C7	H12	110.166	C5	C7	H13	110.166
C6	C5	C7	116.483	H8	C6	H10	108.780
H8	C6	H11	108.780	H9	C7	H12	108.780
H9	C7	H13	108.780	H10	C6	H11	107.473
H12	C7	H13	107.473

All results from a given calculation for C₅H₈ (1,2-Butadiene, 3-methyl-)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H8 (1,2-Butadiene, 3-methyl-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,2-Butadiene, 3-methyl-)