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	hartrees
Energy at 0K	-194.031129
Energy at 298.15K	-194.039134
HF Energy	-194.031129
Nuclear repulsion energy	161.354977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3050	16.34
2	A'	3362	3041	14.25
3	A'	3304	2988	5.39
4	A'	3290	2976	13.62
5	A'	3283	2970	3.80
6	A'	3244	2934	24.88
7	A'	3162	2860	26.25
8	A'	1852	1675	2.12
9	A'	1791	1620	45.13
10	A'	1621	1466	6.42
11	A'	1580	1430	1.46
12	A'	1551	1403	2.58
13	A'	1530	1384	2.58
14	A'	1432	1296	0.67
15	A'	1429	1293	0.74
16	A'	1178	1066	4.12
17	A'	1094	989	0.09
18	A'	1030	932	0.46
19	A'	829	750	0.38
20	A'	569	515	0.01
21	A'	458	414	2.06
22	A'	299	270	1.40
23	A"	3208	2902	23.28
24	A"	1601	1448	7.32
25	A"	1166	1055	0.00
26	A"	1134	1026	13.23
27	A"	1066	964	62.61
28	A"	1051	951	40.71
29	A"	859	777	0.64
30	A"	707	640	0.19
31	A"	443	401	12.58
32	A"	232	210	0.24
33	A"	160	145	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.595	1.709	0.000
C2	0.000	0.527	0.000
C3	-0.820	-0.697	0.000
C4	-0.367	-1.937	0.000
C5	1.499	0.395	0.000
H6	-1.665	1.798	0.000
H7	-0.034	2.624	0.000
H8	-1.884	-0.537	0.000
H9	0.680	-2.170	0.000
H10	-1.044	-2.769	0.000
H11	1.970	1.367	0.000
H12	1.840	-0.148	0.874
H13	1.840	-0.148	-0.874

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3232	2.4170	3.6535	2.4721	1.0740	1.0735	2.5897	4.0837	4.5012	2.5873	3.1848	3.1848
C2	1.3232		1.4740	2.4917	1.5045	2.0946	2.0971	2.1638	2.7821	3.4584	2.1413	2.1460	2.1460
C3	2.4170	1.4740		1.3201	2.5631	2.6344	3.4134	1.0757	2.1027	2.0843	3.4708	2.8531	2.8531
C4	3.6535	2.4917	1.3201		2.9864	3.9542	4.5735	2.0643	1.0730	1.0732	4.0472	2.9720	2.9720
C5	2.4721	1.5045	2.5631	2.9864		3.4612	2.7054	3.5085	2.6923	4.0595	1.0807	1.0842	1.0842
H6	1.0740	2.0946	2.6344	3.9542	3.4612		1.8290	2.3450	4.6096	4.6094	3.6604	4.1033	4.1033
H7	1.0735	2.0971	3.4134	4.5735	2.7054	1.8290		3.6628	4.8474	5.4876	2.3649	3.4586	3.4586
H8	2.5897	2.1638	1.0757	2.0643	3.5085	2.3450	3.6628		3.0402	2.3852	4.2984	3.8444	3.8444
H9	4.0837	2.7821	2.1027	1.0730	2.6923	4.6096	4.8474	3.0402		1.8259	3.7653	2.4890	2.4890
H10	4.5012	3.4584	2.0843	1.0732	4.0595	4.6094	5.4876	2.3852	1.8259		5.1184	3.9939	3.9939
H11	2.5873	2.1413	3.4708	4.0472	1.0807	3.6604	2.3649	4.2984	3.7653	5.1184		1.7548	1.7548
H12	3.1848	2.1460	2.8531	2.9720	1.0842	4.1033	3.4586	3.8444	2.4890	3.9939	1.7548		1.7483
H13	3.1848	2.1460	2.8531	2.9720	1.0842	4.1033	3.4586	3.8444	2.4890	3.9939	1.7548	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.464	C1	C2	C5	121.784
C2	C1	H6	121.457	C2	C1	H7	121.748
C2	C3	C4	126.110	C2	C3	H8	115.240
C2	C5	H11	110.775	C2	C5	H12	110.942
C2	C5	H13	110.942	C3	C2	C5	118.752
C3	C4	H9	122.625	C3	C4	H10	120.783
C4	C3	H8	118.650	H6	C1	H7	116.795
H9	C4	H10	116.592	H11	C5	H12	108.296
H11	C5	H13	108.296	H12	C5	H13	107.466

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

using model chemistry: HF/daug-cc-pVTZ

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	-2.816
2	C	2.868
3	C	0.230
4	C	-2.116
5	C	-0.971
6	H	0.466
7	H	0.472
8	H	0.305
9	H	0.579
10	H	0.199
11	H	0.314
12	H	0.235
13	H	0.235

	x	y	z	Total
	0.273	-0.022	0.000	0.274
CHELPG
AIM
ESP

	x	y	z
x	8.787	-1.112	0.000
y	-1.112	13.564	0.000
z	0.000	0.000	6.690

<r²>	130.738
(<r²>)^1/2	11.434

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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