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	hartrees
Energy at 0K	-195.157844
Energy at 298.15K	-195.150997
HF Energy	-195.327487
Nuclear repulsion energy	160.428337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3124	13.89
2	A'	3230	3117	11.29
3	A'	3159	3048	2.63
4	A'	3148	3038	9.63
5	A'	3140	3030	9.41
6	A'	3122	3013	17.16
7	A'	3029	2923	18.37
8	A'	1708	1648	1.68
9	A'	1669	1610	18.65
10	A'	1503	1451	5.23
11	A'	1462	1411	1.51
12	A'	1435	1385	2.66
13	A'	1411	1361	3.68
14	A'	1330	1284	0.71
15	A'	1328	1282	0.97
16	A'	1091	1053	3.66
17	A'	1012	976	0.16
18	A'	965	932	0.89
19	A'	794	766	0.09
20	A'	533	514	0.07
21	A'	425	411	1.84
22	A'	277	267	0.99
23	A"	3081	2973	17.20
24	A"	1481	1429	5.90
25	A"	1074	1036	0.05
26	A"	1041	1005	11.49
27	A"	937	904	14.30
28	A"	930	897	51.01
29	A"	796	768	0.36
30	A"	649	627	0.02
31	A"	413	398	5.09
32	A"	207	200	0.33
33	A"	164	158	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	1.731	0.000
C2	0.000	0.525	0.000
C3	-0.825	-0.686	0.000
C4	-0.378	-1.945	0.000
C5	1.500	0.376	0.000
H6	-1.666	1.835	0.000
H7	-0.007	2.648	0.000
H8	-1.899	-0.510	0.000
H9	0.680	-2.186	0.000
H10	-1.062	-2.786	0.000
H11	1.994	1.351	0.000
H12	1.842	-0.180	0.880
H13	1.842	-0.180	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3400	2.4281	3.6811	2.4865	1.0854	1.0847	2.5978	4.1153	4.5411	2.6065	3.2124	3.2124
C2	1.3400		1.4649	2.4985	1.5075	2.1192	2.1233	2.1632	2.7946	3.4768	2.1577	2.1603	2.1603
C3	2.4281	1.4649		1.3359	2.5558	2.6576	3.4329	1.0888	2.1244	2.1132	3.4769	2.8536	2.8536
C4	3.6811	2.4985	1.3359		2.9854	3.9934	4.6080	2.0909	1.0846	1.0842	4.0599	2.9692	2.9692
C5	2.4865	1.5075	2.5558	2.9854		3.4858	2.7266	3.5131	2.6899	4.0697	1.0923	1.0962	1.0962
H6	1.0854	2.1192	2.6576	3.9934	3.4858		1.8470	2.3574	4.6549	4.6601	3.6910	4.1405	4.1405
H7	1.0847	2.1233	3.4329	4.6080	2.7266	1.8470		3.6822	4.8825	5.5354	2.3846	3.4925	3.4925
H8	2.5978	2.1632	1.0888	2.0909	3.5131	2.3574	3.6822		3.0753	2.4241	4.3148	3.8579	3.8579
H9	4.1153	2.7946	2.1244	1.0846	2.6899	4.6549	4.8825	3.0753		1.8425	3.7724	2.4792	2.4792
H10	4.5411	3.4768	2.1132	1.0842	4.0697	4.6601	5.5354	2.4241	1.8425		5.1426	3.9998	3.9998
H11	2.6065	2.1577	3.4769	4.0599	1.0923	3.6910	2.3846	4.3148	3.7724	5.1426		1.7726	1.7726
H12	3.2124	2.1603	2.8536	2.9692	1.0962	4.1405	3.4925	3.8579	2.4792	3.9998	1.7726		1.7603
H13	3.2124	2.1603	2.8536	2.9692	1.0962	4.1405	3.4925	3.8579	2.4792	3.9998	1.7726	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.889	C1	C2	C5	121.900
C2	C1	H6	121.578	C2	C1	H7	121.977
C2	C3	C4	126.107	C2	C3	H8	114.774
C2	C5	H11	111.005	C2	C5	H12	111.086
C2	C5	H13	111.086	C3	C2	C5	118.211
C3	C4	H9	122.540	C3	C4	H10	121.270
C4	C3	H8	119.119	H6	C1	H7	116.445
H9	C4	H10	116.190	H11	C5	H12	108.253
H11	C5	H13	108.253	H12	C5	H13	107.004

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

using model chemistry: G4

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	-0.408
2	C	0.384
3	C	-0.037
4	C	-0.344
5	C	-0.491
6	H	0.106
7	H	0.107
8	H	0.085
9	H	0.107
10	H	0.113
11	H	0.119
12	H	0.130
13	H	0.130

	x	y	z	Total
	0.237	-0.009	0.000	0.237
CHELPG
AIM
ESP

<r²>	131.279
(<r²>)^1/2	11.458

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

using model chemistry: G4

States and conformations

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