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	hartrees
Energy at 0K	-194.717252
Energy at 298.15K	-194.724234
HF Energy	-194.001407
Nuclear repulsion energy	157.408848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3021	18.58
2	A₁	3177	3012	5.09
3	A₁	3069	2910	48.59
4	A₁	2053	1946	16.31
5	A₁	1538	1458	0.01
6	A₁	1498	1420	2.99
7	A₁	1437	1362	0.83
8	A₁	1330	1261	12.13
9	A₁	1042	988	5.21
10	A₁	744	705	0.03
11	A₁	342	324	0.05
12	A₂	3140	2976	0.00
13	A₂	1488	1410	0.00
14	A₂	1017	964	0.00
15	A₂	629	596	0.00
16	A₂	141	134	0.00
17	B₁	3264	3094	2.48
18	B₁	3140	2976	37.86
19	B₁	1504	1425	16.12
20	B₁	1106	1048	0.47
21	B₁	1025	972	0.60
22	B₁	404	383	0.50
23	B₁	245	232	5.76
24	B₁	170	161	1.67
25	B₂	3186	3020	14.37
26	B₂	3068	2908	18.92
27	B₂	1511	1432	5.91
28	B₂	1420	1346	4.12
29	B₂	1239	1175	4.89
30	B₂	986	935	0.05
31	B₂	844	800	53.68
32	B₂	592	561	11.01
33	B₂	178	168	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.241
C2	0.000	0.000	0.931
H3	-0.926	0.000	2.803
H4	0.926	0.000	2.803
C5	0.000	0.000	-0.379
C6	0.000	1.282	-1.172
C7	0.000	-1.282	-1.172
H8	0.000	2.155	-0.521
H9	0.000	-2.155	-0.521
H10	0.881	1.328	-1.817
H11	-0.881	1.328	-1.817
H12	-0.881	-1.328	-1.817
H13	0.881	-1.328	-1.817

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3100	1.0833	1.0833	2.6208	3.6458	3.6458	3.5033	3.5033	4.3598	4.3598	4.3598	4.3598
C2	1.3100		2.0883	2.0883	1.3108	2.4630	2.4630	2.5984	2.5984	3.1767	3.1767	3.1767	3.1767
H3	1.0833	2.0883		1.8526	3.3145	4.2778	4.2778	4.0681	4.0681	5.1353	4.8070	4.8070	5.1353
H4	1.0833	2.0883	1.8526		3.3145	4.2778	4.2778	4.0681	4.0681	4.8070	5.1353	5.1353	4.8070
C5	2.6208	1.3108	3.3145	3.3145		1.5071	1.5071	2.1594	2.1594	2.1461	2.1461	2.1461	2.1461
C6	3.6458	2.4630	4.2778	4.2778	1.5071		2.5641	1.0886	3.4979	1.0929	1.0929	2.8294	2.8294
C7	3.6458	2.4630	4.2778	4.2778	1.5071	2.5641		3.4979	1.0886	2.8294	2.8294	1.0929	1.0929
H8	3.5033	2.5984	4.0681	4.0681	2.1594	1.0886	3.4979		4.3095	1.7716	1.7716	3.8191	3.8191
H9	3.5033	2.5984	4.0681	4.0681	2.1594	3.4979	1.0886	4.3095		3.8191	3.8191	1.7716	1.7716
H10	4.3598	3.1767	5.1353	4.8070	2.1461	1.0929	2.8294	1.7716	3.8191		1.7622	3.1876	2.6562
H11	4.3598	3.1767	4.8070	5.1353	2.1461	1.0929	2.8294	1.7716	3.8191	1.7622		2.6562	3.1876
H12	4.3598	3.1767	4.8070	5.1353	2.1461	2.8294	1.0929	3.8191	1.7716	3.1876	2.6562		1.7622
H13	4.3598	3.1767	5.1353	4.8070	2.1461	2.8294	1.0929	3.8191	1.7716	2.6562	3.1876	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.230
C2	C1	H4	121.230	C2	C5	C6	121.713
C2	C5	C7	121.713	H3	C1	H4	117.540
C5	C6	H8	111.577	C5	C6	H10	110.247
C5	C6	H11	110.247	C5	C7	H9	111.577
C5	C7	H12	110.247	C5	C7	H13	110.247
C6	C5	C7	116.575	H8	C6	H10	108.603
H8	C6	H11	108.603	H9	C7	H12	108.603
H9	C7	H13	108.603	H10	C6	H11	107.449
H12	C7	H13	107.449

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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