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	hartrees
Energy at 0K	-195.022705
Energy at 298.15K	-195.029643
Nuclear repulsion energy	155.965306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3062	12.99
2	A₁	3043	3025	9.94
3	A₁	2955	2938	60.02
4	A₁	2023	2012	22.61
5	A₁	1449	1440	2.82
6	A₁	1394	1386	5.66
7	A₁	1340	1332	1.50
8	A₁	1269	1262	15.95
9	A₁	987	981	7.72
10	A₁	732	728	0.15
11	A₁	331	329	0.17
12	A₂	3014	2997	0.00
13	A₂	1392	1384	0.00
14	A₂	953	947	0.00
15	A₂	588	584	0.00
16	A₂	166	165	0.00
17	B₁	3124	3105	4.56
18	B₁	3014	2996	37.87
19	B₁	1410	1402	14.77
20	B₁	1040	1034	0.63
21	B₁	969	963	0.16
22	B₁	439	436	0.73
23	B₁	256	254	3.71
24	B₁	182	181	1.94
25	B₂	3080	3062	12.83
26	B₂	2951	2934	19.69
27	B₂	1399	1391	7.03
28	B₂	1325	1317	2.63
29	B₂	1191	1184	6.27
30	B₂	928	922	0.25
31	B₂	814	809	44.37
32	B₂	583	580	8.01
33	B₂	176	175	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.258
C2	0.000	0.000	0.939
H3	-0.940	0.000	2.835
H4	0.940	0.000	2.835
C5	0.000	0.000	-0.385
C6	0.000	1.290	-1.178
C7	0.000	-1.290	-1.178
H8	0.000	2.179	-0.521
H9	0.000	-2.179	-0.521
H10	0.892	1.341	-1.840
H11	-0.892	1.341	-1.840
H12	-0.892	-1.341	-1.840
H13	0.892	-1.341	-1.840

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3188	1.1033	1.1033	2.6426	3.6700	3.6700	3.5315	3.5315	4.4028	4.4028	4.4028	4.4028
C2	1.3188		2.1166	2.1166	1.3238	2.4790	2.4790	2.6231	2.6231	3.2119	3.2119	3.2119	3.2119
H3	1.1033	2.1166		1.8801	3.3546	4.3192	4.3192	4.1108	4.1108	5.1974	4.8640	4.8640	5.1974
H4	1.1033	2.1166	1.8801		3.3546	4.3192	4.3192	4.1108	4.1108	4.8640	5.1974	5.1974	4.8640
C5	2.6426	1.3238	3.3546	3.3546		1.5141	1.5141	2.1832	2.1832	2.1706	2.1706	2.1706	2.1706
C6	3.6700	2.4790	4.3192	4.3192	1.5141		2.5792	1.1056	3.5302	1.1119	1.1119	2.8555	2.8555
C7	3.6700	2.4790	4.3192	4.3192	1.5141	2.5792		3.5302	1.1056	2.8555	2.8555	1.1119	1.1119
H8	3.5315	2.6231	4.1108	4.1108	2.1832	1.1056	3.5302		4.3579	1.7990	1.7990	3.8632	3.8632
H9	3.5315	2.6231	4.1108	4.1108	2.1832	3.5302	1.1056	4.3579		3.8632	3.8632	1.7990	1.7990
H10	4.4028	3.2119	5.1974	4.8640	2.1706	1.1119	2.8555	1.7990	3.8632		1.7842	3.2213	2.6820
H11	4.4028	3.2119	4.8640	5.1974	2.1706	1.1119	2.8555	1.7990	3.8632	1.7842		2.6820	3.2213
H12	4.4028	3.2119	4.8640	5.1974	2.1706	2.8555	1.1119	3.8632	1.7990	3.2213	2.6820		1.7842
H13	4.4028	3.2119	5.1974	4.8640	2.1706	2.8555	1.1119	3.8632	1.7990	2.6820	3.2213	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.567
C2	C1	H4	121.567	C2	C5	C6	121.599
C2	C5	C7	121.599	H3	C1	H4	116.866
C5	C6	H8	111.952	C5	C6	H10	110.560
C5	C6	H11	110.560	C5	C7	H9	111.952
C5	C7	H12	110.560	C5	C7	H13	110.560
C6	C5	C7	116.801	H8	C6	H10	108.443
H8	C6	H11	108.443	H9	C7	H12	108.443
H9	C7	H13	108.443	H10	C6	H11	106.704
H12	C7	H13	106.704

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.111
2	C	0.153
3	H	0.053
4	H	0.053
5	C	-0.400
6	C	0.010
7	C	0.010
8	H	0.030
9	H	0.030
10	H	0.043
11	H	0.043
12	H	0.043
13	H	0.043

<r²>	144.631
(<r²>)^1/2	12.026

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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