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	hartrees
Energy at 0K	-195.040446
Energy at 298.15K	-195.047559
HF Energy	-194.827761
Nuclear repulsion energy	156.991060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3014	19.59
2	A₁	3168	3007	9.06
3	A₁	3067	2911	56.31
4	A₁	2077	1972	16.38
5	A₁	1560	1480	0.08
6	A₁	1516	1439	2.04
7	A₁	1459	1385	2.35
8	A₁	1345	1276	17.18
9	A₁	1048	995	7.09
10	A₁	746	708	0.01
11	A₁	343	325	0.13
12	A₂	3120	2962	0.00
13	A₂	1525	1447	0.00
14	A₂	1029	976	0.00
15	A₂	624	592	0.00
16	A₂	168	160	0.00
17	B₁	3239	3075	7.60
18	B₁	3122	2963	49.91
19	B₁	1540	1461	13.95
20	B₁	1126	1069	0.15
21	B₁	1050	997	0.24
22	B₁	457	433	0.38
23	B₁	267	254	3.99
24	B₁	179	170	1.05
25	B₂	3175	3014	17.95
26	B₂	3063	2908	17.69
27	B₂	1535	1457	5.79
28	B₂	1443	1370	2.29
29	B₂	1242	1179	4.24
30	B₂	991	941	0.26
31	B₂	879	834	50.12
32	B₂	609	578	7.60
33	B₂	184	175	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.244
C2	0.000	0.000	0.934
H3	-0.925	0.000	2.816
H4	0.925	0.000	2.816
C5	0.000	0.000	-0.379
C6	0.000	1.286	-1.174
C7	0.000	-1.286	-1.174
H8	0.000	2.161	-0.522
H9	0.000	-2.161	-0.522
H10	0.882	1.337	-1.823
H11	-0.882	1.337	-1.823
H12	-0.882	-1.337	-1.823
H13	0.882	-1.337	-1.823

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3105	1.0870	1.0870	2.6236	3.6524	3.6524	3.5104	3.5104	4.3717	4.3717	4.3717	4.3717
C2	1.3105		2.0970	2.0970	1.3130	2.4694	2.4694	2.6058	2.6058	3.1886	3.1886	3.1886	3.1886
H3	1.0870	2.0970		1.8491	3.3262	4.2929	4.2929	4.0825	4.0825	5.1549	4.8284	4.8284	5.1549
H4	1.0870	2.0970	1.8491		3.3262	4.2929	4.2929	4.0825	4.0825	4.8284	5.1549	5.1549	4.8284
C5	2.6236	1.3130	3.3262	3.3262		1.5121	1.5121	2.1660	2.1660	2.1565	2.1565	2.1565	2.1565
C6	3.6524	2.4694	4.2929	4.2929	1.5121		2.5728	1.0913	3.5089	1.0962	1.0962	2.8428	2.8428
C7	3.6524	2.4694	4.2929	4.2929	1.5121	2.5728		3.5089	1.0913	2.8428	2.8428	1.0962	1.0962
H8	3.5104	2.6058	4.0825	4.0825	2.1660	1.0913	3.5089		4.3227	1.7751	1.7751	3.8353	3.8353
H9	3.5104	2.6058	4.0825	4.0825	2.1660	3.5089	1.0913	4.3227		3.8353	3.8353	1.7751	1.7751
H10	4.3717	3.1886	5.1549	4.8284	2.1565	1.0962	2.8428	1.7751	3.8353		1.7633	3.2031	2.6740
H11	4.3717	3.1886	4.8284	5.1549	2.1565	1.0962	2.8428	1.7751	3.8353	1.7633		2.6740	3.2031
H12	4.3717	3.1886	4.8284	5.1549	2.1565	2.8428	1.0962	3.8353	1.7751	3.2031	2.6740		1.7633
H13	4.3717	3.1886	5.1549	4.8284	2.1565	2.8428	1.0962	3.8353	1.7751	2.6740	3.2031	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.726
C2	C1	H4	121.726	C2	C5	C6	121.710
C2	C5	C7	121.710	H3	C1	H4	116.547
C5	C6	H8	111.590	C5	C6	H10	110.529
C5	C6	H11	110.529	C5	C7	H9	111.590
C5	C7	H12	110.529	C5	C7	H13	110.529
C6	C5	C7	116.580	H8	C6	H10	108.482
H8	C6	H11	108.482	H9	C7	H12	108.482
H9	C7	H13	108.482	H10	C6	H11	107.087
H12	C7	H13	107.087

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

using model chemistry: B2PLYP/6-31G*

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
1	C	-0.534
2	C	0.214
3	H	0.173
4	H	0.173
5	C	-0.032
6	C	-0.492
7	C	-0.492
8	H	0.174
9	H	0.174
10	H	0.161
11	H	0.161
12	H	0.161
13	H	0.161

<r²>	143.141
(<r²>)^1/2	11.964

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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