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	hartrees
Energy at 0K	-194.311395
Energy at 298.15K	-194.318425
HF Energy	-193.876732
Nuclear repulsion energy	154.171364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3027	35.83
2	A₁	3126	3017	9.06
3	A₁	3007	2903	57.46
4	A₁	1998	1928	10.09
5	A₁	1547	1493	0.78
6	A₁	1516	1463	4.60
7	A₁	1461	1410	0.03
8	A₁	1321	1275	13.34
9	A₁	1037	1001	6.87
10	A₁	710	686	0.00
11	A₁	344	332	0.22
12	A₂	3092	2985	0.00
13	A₂	1518	1465	0.00
14	A₂	1037	1001	0.00
15	A₂	630	608	0.00
16	A₂	144	139	0.00
17	B₁	3220	3108	14.17
18	B₁	3094	2987	65.09
19	B₁	1531	1477	21.01
20	B₁	1137	1098	0.39
21	B₁	1060	1023	0.02
22	B₁	456	441	0.40
23	B₁	249	241	8.85
24	B₁	177	171	1.95
25	B₂	3132	3024	23.86
26	B₂	3006	2902	28.37
27	B₂	1530	1477	7.74
28	B₂	1447	1396	9.45
29	B₂	1222	1179	8.64
30	B₂	995	960	0.09
31	B₂	912	880	75.08
32	B₂	592	571	11.77
33	B₂	175	169	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.297
C2	0.000	0.000	0.954
H3	-0.934	0.000	2.869
H4	0.934	0.000	2.869
C5	0.000	0.000	-0.388
C6	0.000	1.309	-1.202
C7	0.000	-1.309	-1.202
H8	0.000	2.191	-0.541
H9	0.000	-2.191	-0.541
H10	0.894	1.353	-1.853
H11	-0.894	1.353	-1.853
H12	-0.894	-1.353	-1.853
H13	0.894	-1.353	-1.853

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3427	1.0958	1.0958	2.6846	3.7355	3.7355	3.5853	3.5853	4.4553	4.4553	4.4553	4.4553
C2	1.3427		2.1310	2.1310	1.3419	2.5221	2.5221	2.6527	2.6527	3.2418	3.2418	3.2418	3.2418
H3	1.0958	2.1310		1.8686	3.3885	4.3774	4.3774	4.1599	4.1599	5.2415	4.9124	4.9124	5.2415
H4	1.0958	2.1310	1.8686		3.3885	4.3774	4.3774	4.1599	4.1599	4.9124	5.2415	5.2415	4.9124
C5	2.6846	1.3419	3.3885	3.3885		1.5413	1.5413	2.1968	2.1968	2.1857	2.1857	2.1857	2.1857
C6	3.7355	2.5221	4.3774	4.3774	1.5413		2.6175	1.1028	3.5621	1.1068	1.1068	2.8828	2.8828
C7	3.7355	2.5221	4.3774	4.3774	1.5413	2.6175		3.5621	1.1028	2.8828	2.8828	1.1068	1.1068
H8	3.5853	2.6527	4.1599	4.1599	2.1968	1.1028	3.5621		4.3829	1.7952	1.7952	3.8841	3.8841
H9	3.5853	2.6527	4.1599	4.1599	2.1968	3.5621	1.1028	4.3829		3.8841	3.8841	1.7952	1.7952
H10	4.4553	3.2418	5.2415	4.9124	2.1857	1.1068	2.8828	1.7952	3.8841		1.7883	3.2442	2.7068
H11	4.4553	3.2418	4.9124	5.2415	2.1857	1.1068	2.8828	1.7952	3.8841	1.7883		2.7068	3.2442
H12	4.4553	3.2418	4.9124	5.2415	2.1857	2.8828	1.1068	3.8841	1.7952	3.2442	2.7068		1.7883
H13	4.4553	3.2418	5.2415	4.9124	2.1857	2.8828	1.1068	3.8841	1.7952	2.7068	3.2442	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.503
C2	C1	H4	121.503	C2	C5	C6	121.883
C2	C5	C7	121.883	H3	C1	H4	116.995
C5	C6	H8	111.283	C5	C6	H10	110.171
C5	C6	H11	110.171	C5	C7	H9	111.283
C5	C7	H12	110.171	C5	C7	H13	110.171
C6	C5	C7	116.234	H8	C6	H10	108.675
H8	C6	H11	108.675	H9	C7	H12	108.675
H9	C7	H13	108.675	H10	C6	H11	107.777
H12	C7	H13	107.777

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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