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	hartrees
Energy at 0K	-194.035018
Energy at 298.15K	-194.043027
HF Energy	-194.035018
Nuclear repulsion energy	161.366637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3059	17.40
2	A'	3365	3050	14.77
3	A'	3306	2996	6.05
4	A'	3292	2984	14.39
5	A'	3286	2978	3.80
6	A'	3247	2943	25.02
7	A'	3165	2868	26.24
8	A'	1855	1681	1.76
9	A'	1794	1626	42.46
10	A'	1622	1470	6.38
11	A'	1581	1433	1.52
12	A'	1552	1406	2.74
13	A'	1531	1388	2.75
14	A'	1433	1299	0.65
15	A'	1430	1296	0.84
16	A'	1179	1069	4.21
17	A'	1094	991	0.09
18	A'	1031	934	0.48
19	A'	829	751	0.35
20	A'	570	516	0.01
21	A'	459	416	2.11
22	A'	299	271	1.40
23	A"	3211	2911	24.61
24	A"	1601	1451	7.55
25	A"	1166	1057	0.00
26	A"	1134	1028	12.99
27	A"	1066	967	63.54
28	A"	1053	954	42.03
29	A"	859	779	0.63
30	A"	707	641	0.20
31	A"	443	402	12.01
32	A"	231	209	0.22
33	A"	158	144	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.594	1.708	0.000
C2	0.000	0.527	0.000
C3	-0.821	-0.696	0.000
C4	-0.367	-1.935	0.000
C5	1.498	0.393	0.000
H6	-1.664	1.798	0.000
H7	-0.032	2.623	0.000
H8	-1.884	-0.536	0.000
H9	0.680	-2.168	0.000
H10	-1.044	-2.768	0.000
H11	1.970	1.366	0.000
H12	1.838	-0.150	0.874
H13	1.838	-0.150	-0.874

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3218	2.4154	3.6503	2.4705	1.0740	1.0733	2.5889	4.0804	4.4986	2.5860	3.1828	3.1828
C2	1.3218		1.4733	2.4895	1.5039	2.0937	2.0958	2.1635	2.7799	3.4564	2.1407	2.1451	2.1451
C3	2.4154	1.4733		1.3189	2.5618	2.6334	3.4117	1.0756	2.1018	2.0833	3.4695	2.8514	2.8514
C4	3.6503	2.4895	1.3189		2.9834	3.9521	4.5702	2.0635	1.0729	1.0730	4.0443	2.9687	2.9687
C5	2.4705	1.5039	2.5618	2.9834		3.4598	2.7038	3.5075	2.6890	4.0564	1.0807	1.0841	1.0841
H6	1.0740	2.0937	2.6334	3.9521	3.4598		1.8285	2.3447	4.6073	4.6079	3.6591	4.1016	4.1016
H7	1.0733	2.0958	3.4117	4.5702	2.7038	1.8285		3.6619	4.8436	5.4848	2.3635	3.4568	3.4568
H8	2.5889	2.1635	1.0756	2.0635	3.5075	2.3447	3.6619		3.0395	2.3846	4.2975	3.8428	3.8428
H9	4.0804	2.7799	2.1018	1.0729	2.6890	4.6073	4.8436	3.0395		1.8253	3.7619	2.4855	2.4855
H10	4.4986	3.4564	2.0833	1.0730	4.0564	4.6079	5.4848	2.3846	1.8253		5.1154	3.9902	3.9902
H11	2.5860	2.1407	3.4695	4.0443	1.0807	3.6591	2.3635	4.2975	3.7619	5.1154		1.7549	1.7549
H12	3.1828	2.1451	2.8514	2.9687	1.0841	4.1016	3.4568	3.8428	2.4855	3.9902	1.7549		1.7485
H13	3.1828	2.1451	2.8514	2.9687	1.0841	4.1016	3.4568	3.8428	2.4855	3.9902	1.7549	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.473	C1	C2	C5	121.792
C2	C1	H6	121.493	C2	C1	H7	121.753
C2	C3	C4	126.059	C2	C3	H8	115.266
C2	C5	H11	110.771	C2	C5	H12	110.916
C2	C5	H13	110.916	C3	C2	C5	118.734
C3	C4	H9	122.651	C3	C4	H10	120.799
C4	C3	H8	118.676	H6	C1	H7	116.754
H9	C4	H10	116.550	H11	C5	H12	108.312
H11	C5	H13	108.312	H12	C5	H13	107.494

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

using model chemistry: HF/Def2TZVPP

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	-0.113
2	C	0.008
3	C	-0.109
4	C	-0.143
5	C	-0.165
6	H	0.058
7	H	0.060
8	H	0.066
9	H	0.058
10	H	0.076
11	H	0.068
12	H	0.068
13	H	0.068

	x	y	z	Total
	0.259	-0.030	0.000	0.261
CHELPG
AIM
ESP

	x	y	z
x	8.390	-1.249	0.000
y	-1.249	13.293	0.000
z	0.000	0.000	5.995

<r²>	130.698
(<r²>)^1/2	11.432

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

using model chemistry: HF/Def2TZVPP

States and conformations

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