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	hartrees
Energy at 0K	-195.145840
Energy at 298.15K	-195.153529
HF Energy	-195.145840
Nuclear repulsion energy	161.167120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3121	11.22
2	A'	3240	3114	9.81
3	A'	3164	3041	2.71
4	A'	3155	3033	14.08
5	A'	3152	3029	2.38
6	A'	3140	3018	15.60
7	A'	3042	2924	17.43
8	A'	1718	1652	2.14
9	A'	1676	1610	28.42
10	A'	1494	1436	6.94
11	A'	1453	1396	3.20
12	A'	1432	1376	3.60
13	A'	1406	1351	9.10
14	A'	1342	1289	0.57
15	A'	1320	1269	0.23
16	A'	1087	1045	4.00
17	A'	1007	968	0.23
18	A'	968	930	0.99
19	A'	807	775	0.14
20	A'	535	514	0.11
21	A'	425	408	1.58
22	A'	275	265	0.95
23	A"	3098	2978	13.11
24	A"	1473	1416	9.08
25	A"	1067	1026	0.00
26	A"	1034	994	15.52
27	A"	944	907	41.56
28	A"	932	896	42.51
29	A"	795	764	0.54
30	A"	649	624	0.04
31	A"	412	396	9.73
32	A"	200	192	0.45
33	A"	164	158	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.586	1.723	0.000
C2	0.000	0.522	0.000
C3	-0.822	-0.683	0.000
C4	-0.366	-1.934	0.000
C5	1.489	0.373	0.000
H6	-1.666	1.820	0.000
H7	-0.008	2.638	0.000
H8	-1.896	-0.514	0.000
H9	0.693	-2.160	0.000
H10	-1.044	-2.777	0.000
H11	1.980	1.345	0.000
H12	1.827	-0.183	0.878
H13	1.827	-0.183	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3360	2.4171	3.6633	2.4755	1.0837	1.0830	2.5924	4.0879	4.5232	2.5940	3.1980	3.1980
C2	1.3360		1.4589	2.4833	1.4963	2.1113	2.1160	2.1609	2.7702	3.4608	2.1442	2.1463	2.1463
C3	2.4171	1.4589		1.3318	2.5409	2.6408	3.4195	1.0866	2.1163	2.1061	3.4591	2.8356	2.8356
C4	3.6633	2.4833	1.3318		2.9601	3.9723	4.5862	2.0868	1.0832	1.0822	4.0318	2.9406	2.9406
C5	2.4755	1.4963	2.5409	2.9601		3.4704	2.7150	3.4992	2.6546	4.0423	1.0891	1.0931	1.0931
H6	1.0837	2.1113	2.6408	3.9723	3.4704		1.8489	2.3457	4.6261	4.6388	3.6765	4.1207	4.1207
H7	1.0830	2.1160	3.4195	4.5862	2.7150	1.8489		3.6750	4.8489	5.5137	2.3715	3.4780	3.4780
H8	2.5924	2.1609	1.0866	2.0868	3.4992	2.3457	3.6750		3.0677	2.4175	4.2990	3.8395	3.8395
H9	4.0879	2.7702	2.1163	1.0832	2.6546	4.6261	4.8489	3.0677		1.8441	3.7335	2.4423	2.4423
H10	4.5232	3.4608	2.1061	1.0822	4.0423	4.6388	5.5137	2.4175	1.8441		5.1126	3.9682	3.9682
H11	2.5940	2.1442	3.4591	4.0318	1.0891	3.6765	2.3715	4.2990	3.7335	5.1126		1.7690	1.7690
H12	3.1980	2.1463	2.8356	2.9406	1.0931	4.1207	3.4780	3.8395	2.4423	3.9682	1.7690		1.7568
H13	3.1980	2.1463	2.8356	2.9406	1.0931	4.1207	3.4780	3.8395	2.4423	3.9682	1.7690	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.661	C1	C2	C5	121.758
C2	C1	H6	121.166	C2	C1	H7	121.678
C2	C3	C4	125.652	C2	C3	H8	115.406
C2	C5	H11	111.081	C2	C5	H12	111.011
C2	C5	H13	111.011	C3	C2	C5	118.582
C3	C4	H9	122.070	C3	C4	H10	121.152
C4	C3	H8	118.941	H6	C1	H7	117.156
H9	C4	H10	116.777	H11	C5	H12	108.317
H11	C5	H13	108.317	H12	C5	H13	106.952

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

using model chemistry: HSEh1PBE/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	-0.300
2	C	0.097
3	C	-0.071
4	C	-0.293
5	C	-0.287
6	H	0.105
7	H	0.107
8	H	0.108
9	H	0.112
10	H	0.121
11	H	0.095
12	H	0.103
13	H	0.103

	x	y	z	Total
	0.271	-0.005	0.000	0.271
CHELPG
AIM
ESP

	x	y	z
x	8.790	-0.850	0.000
y	-0.850	13.450	0.000
z	0.000	0.000	5.488

<r²>	130.302
(<r²>)^1/2	11.415

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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