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	hartrees
Energy at 0K	-193.970917
Energy at 298.15K	-193.978898
Nuclear repulsion energy	161.031508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3071	22.48
2	A'	3393	3062	18.29
3	A'	3330	3005	7.86
4	A'	3316	2993	19.82
5	A'	3310	2988	3.19
6	A'	3273	2954	25.14
7	A'	3183	2873	26.53
8	A'	1888	1704	1.00
9	A'	1825	1647	25.72
10	A'	1633	1474	5.44
11	A'	1591	1436	0.73
12	A'	1564	1411	3.07
13	A'	1542	1392	2.81
14	A'	1441	1301	0.91
15	A'	1437	1297	0.95
16	A'	1184	1069	4.99
17	A'	1097	990	0.07
18	A'	1038	937	0.26
19	A'	836	754	0.30
20	A'	570	514	0.06
21	A'	459	414	1.95
22	A'	300	271	1.20
23	A"	3238	2923	32.25
24	A"	1610	1453	5.80
25	A"	1168	1055	0.08
26	A"	1138	1027	13.86
27	A"	1068	964	50.48
28	A"	1054	952	47.99
29	A"	859	775	0.60
30	A"	704	636	0.12
31	A"	437	394	7.64
32	A"	229	206	0.23
33	A"	152	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.591	1.716	0.000
C2	0.000	0.530	0.000
C3	-0.824	-0.697	0.000
C4	-0.372	-1.940	0.000
C5	1.501	0.390	0.000
H6	-1.663	1.812	0.000
H7	-0.025	2.631	0.000
H8	-1.890	-0.534	0.000
H9	0.677	-2.177	0.000
H10	-1.051	-2.774	0.000
H11	1.980	1.361	0.000
H12	1.841	-0.157	0.875
H13	1.841	-0.157	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3254	2.4241	3.6623	2.4770	1.0763	1.0756	2.5982	4.0942	4.5133	2.5951	3.1913	3.1913
C2	1.3254		1.4772	2.4970	1.5077	2.0999	2.1019	2.1683	2.7898	3.4663	2.1475	2.1506	2.1506
C3	2.4241	1.4772		1.3224	2.5661	2.6455	3.4224	1.0783	2.1077	2.0893	3.4778	2.8559	2.8559
C4	3.6623	2.4970	1.3224		2.9890	3.9676	4.5840	2.0685	1.0753	1.0753	4.0529	2.9734	2.9734
C5	2.4770	1.5077	2.5661	2.9890		3.4689	2.7122	3.5143	2.6957	4.0643	1.0830	1.0863	1.0863
H6	1.0763	2.0999	2.6455	3.9676	3.4689		1.8307	2.3572	4.6245	4.6265	3.6706	4.1128	4.1128
H7	1.0756	2.1019	3.4224	4.5840	2.7122	1.8307		3.6735	4.8592	5.5014	2.3740	3.4672	3.4672
H8	2.5982	2.1683	1.0783	2.0685	3.5143	2.3572	3.6735		3.0472	2.3916	4.3087	3.8501	3.8501
H9	4.0942	2.7898	2.1077	1.0753	2.6957	4.6245	4.8592	3.0472		1.8277	3.7703	2.4904	2.4904
H10	4.5133	3.4663	2.0893	1.0753	4.0643	4.6265	5.5014	2.3916	1.8277		5.1265	3.9969	3.9969
H11	2.5951	2.1475	3.4778	4.0529	1.0830	3.6706	2.3740	4.3087	3.7703	5.1265		1.7575	1.7575
H12	3.1913	2.1506	2.8559	2.9734	1.0863	4.1128	3.4672	3.8501	2.4904	3.9969	1.7575		1.7509
H13	3.1913	2.1506	2.8559	2.9734	1.0863	4.1128	3.4672	3.8501	2.4904	3.9969	1.7575	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.651	C1	C2	C5	121.789
C2	C1	H6	121.584	C2	C1	H7	121.839
C2	C3	C4	126.144	C2	C3	H8	115.207
C2	C5	H11	110.918	C2	C5	H12	110.963
C2	C5	H13	110.963	C3	C2	C5	118.560
C3	C4	H9	122.720	C3	C4	H10	120.892
C4	C3	H8	118.649	H6	C1	H7	116.576
H9	C4	H10	116.387	H11	C5	H12	108.231
H11	C5	H13	108.231	H12	C5	H13	107.400

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

using model chemistry: HF/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	CHELPG
1	C	-0.320	-0.568
2	C	0.058	0.259
3	C	-0.094	-0.113
4	C	-0.306	-0.374
5	C	-0.359	-0.148
6	H	0.124	0.187
7	H	0.125	0.197
8	H	0.134	0.110
9	H	0.128	0.165
10	H	0.131	0.147
11	H	0.123	0.048
12	H	0.128	0.045
13	H	0.128	0.045

	x	y	z	Total
	0.203	-0.047	0.000	0.208
CHELPG
AIM
ESP

	x	y	z
x	7.516	-1.288	0.000
y	-1.288	12.301	0.000
z	0.000	0.000	3.782

<r²>	130.869
(<r²>)^1/2	11.440

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

using model chemistry: HF/6-31G**

States and conformations

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