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	hartrees
Energy at 0K	-194.307337
Energy at 298.15K	-194.314365
HF Energy	-193.875800
Nuclear repulsion energy	154.128220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3021	36.31
2	A₁	3126	3011	9.52
3	A₁	3008	2897	58.02
4	A₁	1998	1925	10.15
5	A₁	1547	1490	0.76
6	A₁	1516	1460	4.58
7	A₁	1461	1407	0.03
8	A₁	1321	1272	13.36
9	A₁	1038	999	6.90
10	A₁	711	684	0.00
11	A₁	344	331	0.21
12	A₂	3093	2979	0.00
13	A₂	1518	1462	0.00
14	A₂	1037	999	0.00
15	A₂	630	607	0.00
16	A₂	144	139	0.00
17	B₁	3220	3101	14.59
18	B₁	3095	2981	66.53
19	B₁	1530	1474	20.89
20	B₁	1137	1095	0.40
21	B₁	1060	1021	0.01
22	B₁	457	440	0.41
23	B₁	249	240	8.83
24	B₁	177	171	1.94
25	B₂	3133	3018	24.29
26	B₂	3007	2896	28.66
27	B₂	1531	1474	7.67
28	B₂	1447	1394	9.50
29	B₂	1222	1177	8.68
30	B₂	995	958	0.08
31	B₂	913	879	75.22
32	B₂	592	570	11.73
33	B₂	175	169	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.298
C2	0.000	0.000	0.954
H3	-0.934	0.000	2.870
H4	0.934	0.000	2.870
C5	0.000	0.000	-0.388
C6	0.000	1.309	-1.202
C7	0.000	-1.309	-1.202
H8	0.000	2.192	-0.541
H9	0.000	-2.192	-0.541
H10	0.894	1.354	-1.853
H11	-0.894	1.354	-1.853
H12	-0.894	-1.354	-1.853
H13	0.894	-1.354	-1.853

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3432	1.0959	1.0959	2.6857	3.7368	3.7368	3.5864	3.5864	4.4567	4.4567	4.4567	4.4567
C2	1.3432		2.1317	2.1317	1.3425	2.5230	2.5230	2.6534	2.6534	3.2428	3.2428	3.2428	3.2428
H3	1.0959	2.1317		1.8687	3.3898	4.3789	4.3789	4.1612	4.1612	5.2431	4.9141	4.9141	5.2431
H4	1.0959	2.1317	1.8687		3.3898	4.3789	4.3789	4.1612	4.1612	4.9141	5.2431	5.2431	4.9141
C5	2.6857	1.3425	3.3898	3.3898		1.5417	1.5417	2.1971	2.1971	2.1862	2.1862	2.1862	2.1862
C6	3.7368	2.5230	4.3789	4.3789	1.5417		2.6181	1.1029	3.5627	1.1069	1.1069	2.8835	2.8835
C7	3.7368	2.5230	4.3789	4.3789	1.5417	2.6181		3.5627	1.1029	2.8835	2.8835	1.1069	1.1069
H8	3.5864	2.6534	4.1612	4.1612	2.1971	1.1029	3.5627		4.3836	1.7954	1.7954	3.8849	3.8849
H9	3.5864	2.6534	4.1612	4.1612	2.1971	3.5627	1.1029	4.3836		3.8849	3.8849	1.7954	1.7954
H10	4.4567	3.2428	5.2431	4.9141	2.1862	1.1069	2.8835	1.7954	3.8849		1.7884	3.2450	2.7077
H11	4.4567	3.2428	4.9141	5.2431	2.1862	1.1069	2.8835	1.7954	3.8849	1.7884		2.7077	3.2450
H12	4.4567	3.2428	4.9141	5.2431	2.1862	2.8835	1.1069	3.8849	1.7954	3.2450	2.7077		1.7884
H13	4.4567	3.2428	5.2431	4.9141	2.1862	2.8835	1.1069	3.8849	1.7954	2.7077	3.2450	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.511
C2	C1	H4	121.511	C2	C5	C6	121.884
C2	C5	C7	121.884	H3	C1	H4	116.979
C5	C6	H8	111.280	C5	C6	H10	110.179
C5	C6	H11	110.179	C5	C7	H9	111.280
C5	C7	H12	110.179	C5	C7	H13	110.179
C6	C5	C7	116.233	H8	C6	H10	108.672
H8	C6	H11	108.672	H9	C7	H12	108.672
H9	C7	H13	108.672	H10	C6	H11	107.769
H12	C7	H13	107.769

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

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 (1,2-Butadiene, 3-methyl-)

using model chemistry: MP2/LANL2DZ

States and conformations

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