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	hartrees
Energy at 0K	-195.013558
Energy at 298.15K	-195.020526
HF Energy	-195.013558
Nuclear repulsion energy	156.209055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	3034	14.95
2	A₁	3062	3012	13.27
3	A₁	2968	2919	60.45
4	A₁	2027	1994	19.15
5	A₁	1495	1471	0.54
6	A₁	1449	1425	3.77
7	A₁	1388	1365	1.53
8	A₁	1297	1275	17.59
9	A₁	1008	991	8.59
10	A₁	731	719	0.05
11	A₁	331	326	0.22
12	A₂	3018	2969	0.00
13	A₂	1455	1431	0.00
14	A₂	980	964	0.00
15	A₂	598	588	0.00
16	A₂	171	168	0.00
17	B₁	3127	3075	7.95
18	B₁	3019	2969	45.66
19	B₁	1471	1447	15.93
20	B₁	1070	1052	0.94
21	B₁	1000	984	0.07
22	B₁	448	441	0.48
23	B₁	261	257	4.05
24	B₁	180	177	1.43
25	B₂	3084	3033	16.96
26	B₂	2963	2914	18.42
27	B₂	1463	1439	6.82
28	B₂	1371	1349	2.94
29	B₂	1195	1175	5.13
30	B₂	948	932	0.25
31	B₂	823	810	51.66
32	B₂	591	582	6.54
33	B₂	178	175	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.254
C2	0.000	0.000	0.938
H3	-0.932	0.000	2.834
H4	0.932	0.000	2.834
C5	0.000	0.000	-0.382
C6	0.000	1.290	-1.178
C7	0.000	-1.290	-1.178
H8	0.000	2.175	-0.523
H9	0.000	-2.175	-0.523
H10	0.888	1.342	-1.836
H11	-0.888	1.342	-1.836
H12	-0.888	-1.342	-1.836
H13	0.888	-1.342	-1.836

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3155	1.0978	1.0978	2.6362	3.6662	3.6662	3.5272	3.5272	4.3951	4.3951	4.3951	4.3951
C2	1.3155		2.1122	2.1122	1.3206	2.4784	2.4784	2.6201	2.6201	3.2074	3.2074	3.2074	3.2074
H3	1.0978	2.1122		1.8643	3.3483	4.3158	4.3158	4.1069	4.1069	5.1885	4.8589	4.8589	5.1885
H4	1.0978	2.1122	1.8643		3.3483	4.3158	4.3158	4.1069	4.1069	4.8589	5.1885	5.1885	4.8589
C5	2.6362	1.3206	3.3483	3.3483		1.5155	1.5155	2.1791	2.1791	2.1688	2.1688	2.1688	2.1688
C6	3.6662	2.4784	4.3158	4.3158	1.5155		2.5795	1.1007	3.5256	1.1066	1.1066	2.8547	2.8547
C7	3.6662	2.4784	4.3158	4.3158	1.5155	2.5795		3.5256	1.1007	2.8547	2.8547	1.1066	1.1066
H8	3.5272	2.6201	4.1069	4.1069	2.1791	1.1007	3.5256		4.3490	1.7901	1.7901	3.8574	3.8574
H9	3.5272	2.6201	4.1069	4.1069	2.1791	3.5256	1.1007	4.3490		3.8574	3.8574	1.7901	1.7901
H10	4.3951	3.2074	5.1885	4.8589	2.1688	1.1066	2.8547	1.7901	3.8574		1.7765	3.2191	2.6845
H11	4.3951	3.2074	4.8589	5.1885	2.1688	1.1066	2.8547	1.7901	3.8574	1.7765		2.6845	3.2191
H12	4.3951	3.2074	4.8589	5.1885	2.1688	2.8547	1.1066	3.8574	1.7901	3.2191	2.6845		1.7765
H13	4.3951	3.2074	5.1885	4.8589	2.1688	2.8547	1.1066	3.8574	1.7901	2.6845	3.2191	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.881
C2	C1	H4	121.881	C2	C5	C6	121.673
C2	C5	C7	121.673	H3	C1	H4	116.237
C5	C6	H8	111.827	C5	C6	H10	110.645
C5	C6	H11	110.645	C5	C7	H9	111.827
C5	C7	H12	110.645	C5	C7	H13	110.645
C6	C5	C7	116.654	H8	C6	H10	108.391
H8	C6	H11	108.391	H9	C7	H12	108.391
H9	C7	H13	108.391	H10	C6	H11	106.770
H12	C7	H13	106.770

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

using model chemistry: PBEPBEultrafine/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	-0.578
2	C	0.306
3	H	0.168
4	H	0.168
5	C	-0.033
6	C	-0.528
7	C	-0.528
8	H	0.177
9	H	0.177
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.168

	x	y	z
x	5.620	0.000	0.000
y	0.000	6.323	-0.006
z	0.000	-0.006	13.093

<r²>	144.095
(<r²>)^1/2	12.004

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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