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	hartrees
Energy at 0K	-195.028711
Energy at 298.15K	-195.036209
HF Energy	-195.028711
Nuclear repulsion energy	159.437473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3131	16.06
2	A'	3176	3124	13.36
3	A'	3104	3052	3.64
4	A'	3093	3042	9.06
5	A'	3081	3031	13.08
6	A'	3077	3026	17.02
7	A'	2978	2929	18.29
8	A'	1668	1640	2.11
9	A'	1632	1605	17.10
10	A'	1482	1457	6.70
11	A'	1434	1410	1.40
12	A'	1407	1383	2.34
13	A'	1386	1363	6.49
14	A'	1311	1290	1.19
15	A'	1297	1275	0.28
16	A'	1065	1047	4.30
17	A'	986	970	0.30
18	A'	948	932	0.78
19	A'	789	776	0.11
20	A'	521	512	0.24
21	A'	412	405	1.35
22	A'	272	267	0.80
23	A"	3035	2985	16.80
24	A"	1461	1437	7.99
25	A"	1048	1031	0.58
26	A"	995	979	16.24
27	A"	878	864	6.63
28	A"	873	859	74.00
29	A"	764	752	0.31
30	A"	621	611	0.01
31	A"	395	389	6.21
32	A"	201	198	0.52
33	A"	166	164	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.591	1.744	0.000
C2	0.000	0.525	0.000
C3	-0.828	-0.686	0.000
C4	-0.373	-1.957	0.000
C5	1.503	0.377	0.000
H6	-1.681	1.850	0.000
H7	-0.005	2.668	0.000
H8	-1.913	-0.513	0.000
H9	0.696	-2.196	0.000
H10	-1.062	-2.807	0.000
H11	2.002	1.358	0.000
H12	1.849	-0.185	0.887
H13	1.849	-0.185	-0.887

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3544	2.4412	3.7070	2.5007	1.0955	1.0946	2.6154	4.1440	4.5745	2.6219	3.2339	3.2339
C2	1.3544		1.4669	2.5097	1.5103	2.1407	2.1436	2.1765	2.8081	3.4966	2.1690	2.1698	2.1698
C3	2.4412	1.4669		1.3500	2.5618	2.6757	3.4539	1.0987	2.1449	2.1334	3.4915	2.8638	2.8638
C4	3.7070	2.5097	1.3500		2.9941	4.0255	4.6400	2.1111	1.0949	1.0939	4.0784	2.9768	2.9768
C5	2.5007	1.5103	2.5618	2.9941		3.5086	2.7437	3.5299	2.6960	4.0880	1.1014	1.1053	1.1053
H6	1.0955	2.1407	2.6757	4.0255	3.5086		1.8651	2.3744	4.6922	4.6975	3.7165	4.1699	4.1699
H7	1.0946	2.1436	3.4539	4.6400	2.7437	1.8651		3.7096	4.9144	5.5761	2.3976	3.5167	3.5167
H8	2.6154	2.1765	1.0987	2.1111	3.5299	2.3744	3.7096		3.1042	2.4463	4.3397	3.8786	3.8786
H9	4.1440	2.8081	2.1449	1.0949	2.6960	4.6922	4.9144	3.1042		1.8608	3.7865	2.4816	2.4816
H10	4.5745	3.4966	2.1334	1.0939	4.0880	4.6975	5.5761	2.4463	1.8608		5.1707	4.0162	4.0162
H11	2.6219	2.1690	3.4915	4.0784	1.1014	3.7165	2.3976	4.3397	3.7865	5.1707		1.7867	1.7867
H12	3.2339	2.1698	2.8638	2.9768	1.1053	4.1699	3.5167	3.8786	2.4816	4.0162	1.7867		1.7741
H13	3.2339	2.1698	2.8638	2.9768	1.1053	4.1699	3.5167	3.8786	2.4816	4.0162	1.7867	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.768	C1	C2	C5	121.504
C2	C1	H6	121.441	C2	C1	H7	121.795
C2	C3	C4	125.937	C2	C3	H8	115.305
C2	C5	H11	111.336	C2	C5	H12	111.160
C2	C5	H13	111.160	C3	C2	C5	118.729
C3	C4	H9	122.291	C3	C4	H10	121.254
C4	C3	H8	118.758	H6	C1	H7	116.764
H9	C4	H10	116.455	H11	C5	H12	108.129
H11	C5	H13	108.129	H12	C5	H13	106.742

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

using model chemistry: PBEPBEultrafine/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
1	C	-0.424
2	C	0.234
3	C	-0.109
4	C	-0.372
5	C	-0.575
6	H	0.149
7	H	0.147
8	H	0.132
9	H	0.148
10	H	0.152
11	H	0.167
12	H	0.175
13	H	0.175

	x	y	z	Total
	0.262	-0.007	0.000	0.263
CHELPG
AIM
ESP

	x	y	z
x	8.069	-0.729	0.003
y	-0.729	12.757	-0.001
z	0.003	-0.001	3.833

<r²>	132.459
(<r²>)^1/2	11.509

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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