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	hartrees
Energy at 0K	-193.311661
Energy at 298.15K	-193.318754
HF Energy	-192.861093
Nuclear repulsion energy	156.066327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3022	17.09
2	A₁	3158	3014	3.87
3	A₁	3072	2932	31.56
4	A₁	2043	1950	9.18
5	A₁	1606	1533	0.21
6	A₁	1560	1489	0.61
7	A₁	1490	1422	0.78
8	A₁	1348	1287	11.06
9	A₁	1054	1006	7.95
10	A₁	714	682	0.04
11	A₁	349	333	0.23
12	A₂	3131	2988	0.00
13	A₂	1580	1508	0.00
14	A₂	1070	1021	0.00
15	A₂	648	619	0.00
16	A₂	168	161	0.00
17	B₁	3229	3082	6.62
18	B₁	3133	2991	38.70
19	B₁	1594	1522	16.00
20	B₁	1166	1113	0.78
21	B₁	1106	1056	0.01
22	B₁	430	411	1.57
23	B₁	232	221	5.34
24	B₁	165	158	1.00
25	B₂	3165	3021	15.03
26	B₂	3070	2930	13.71
27	B₂	1591	1519	5.36
28	B₂	1475	1408	4.75
29	B₂	1203	1148	5.81
30	B₂	1001	956	0.28
31	B₂	941	898	59.46
32	B₂	613	585	8.34
33	B₂	174	166	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.261
C2	0.000	0.000	0.943
H3	-0.923	0.000	2.836
H4	0.923	0.000	2.836
C5	0.000	0.000	-0.374
C6	0.000	1.295	-1.189
C7	0.000	-1.295	-1.189
H8	0.000	2.167	-0.529
H9	0.000	-2.167	-0.529
H10	0.889	1.334	-1.831
H11	-0.889	1.334	-1.831
H12	-0.889	-1.334	-1.831
H13	0.889	-1.334	-1.831

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3176	1.0876	1.0876	2.6349	3.6841	3.6841	3.5320	3.5320	4.3942	4.3942	4.3942	4.3942
C2	1.3176		2.1059	2.1059	1.3173	2.4939	2.4939	2.6194	2.6194	3.2036	3.2036	3.2036	3.2036
H3	1.0876	2.1059		1.8462	3.3401	4.3270	4.3270	4.1068	4.1068	5.1806	4.8537	4.8537	5.1806
H4	1.0876	2.1059	1.8462		3.3401	4.3270	4.3270	4.1068	4.1068	4.8537	5.1806	5.1806	4.8537
C5	2.6349	1.3173	3.3401	3.3401		1.5293	1.5293	2.1725	2.1725	2.1657	2.1657	2.1657	2.1657
C6	3.6841	2.4939	4.3270	4.3270	1.5293		2.5890	1.0942	3.5240	1.0972	1.0972	2.8477	2.8477
C7	3.6841	2.4939	4.3270	4.3270	1.5293	2.5890		3.5240	1.0942	2.8477	2.8477	1.0972	1.0972
H8	3.5320	2.6194	4.1068	4.1068	2.1725	1.0942	3.5240		4.3341	1.7834	1.7834	3.8394	3.8394
H9	3.5320	2.6194	4.1068	4.1068	2.1725	3.5240	1.0942	4.3341		3.8394	3.8394	1.7834	1.7834
H10	4.3942	3.2036	5.1806	4.8537	2.1657	1.0972	2.8477	1.7834	3.8394		1.7772	3.2052	2.6673
H11	4.3942	3.2036	4.8537	5.1806	2.1657	1.0972	2.8477	1.7834	3.8394	1.7772		2.6673	3.2052
H12	4.3942	3.2036	4.8537	5.1806	2.1657	2.8477	1.0972	3.8394	1.7834	3.2052	2.6673		1.7772
H13	4.3942	3.2036	5.1806	4.8537	2.1657	2.8477	1.0972	3.8394	1.7834	2.6673	3.2052	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.926
C2	C1	H4	121.926	C2	C5	C6	122.172
C2	C5	C7	122.172	H3	C1	H4	116.147
C5	C6	H8	110.718	C5	C6	H10	109.996
C5	C6	H11	109.996	C5	C7	H9	110.718
C5	C7	H12	109.996	C5	C7	H13	109.996
C6	C5	C7	115.656	H8	C6	H10	108.951
H8	C6	H11	108.951	H9	C7	H12	108.951
H9	C7	H13	108.951	H10	C6	H11	108.176
H12	C7	H13	108.176

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

using model chemistry: MP2/3-21G

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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Number	Element	Mulliken	ESP
1	C	-0.445	-0.440
2	C	0.118	-0.004
3	H	0.200	0.184
4	H	0.200	0.183
5	C	-0.141	0.183
6	C	-0.552	-0.506
7	C	-0.552	-0.506
8	H	0.200	0.148
9	H	0.200	0.148
10	H	0.193	0.153
11	H	0.193	0.152
12	H	0.193	0.152
13	H	0.193	0.153

	x	y	z	Total
	0.000	0.000	-0.446	0.446
CHELPG
AIM
ESP	0.007	0.000	-0.458	0.458

<r²>	145.098
(<r²>)^1/2	12.046

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

using model chemistry: MP2/3-21G

States and conformations

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