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	hartrees
Energy at 0K	-195.039880
Energy at 298.15K	-195.047390
Nuclear repulsion energy	159.194326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3160	12.25
2	A'	3172	3154	10.40
3	A'	3087	3069	2.20
4	A'	3076	3058	14.03
5	A'	3073	3055	3.46
6	A'	3071	3053	14.48
7	A'	2966	2949	18.15
8	A'	1655	1646	2.32
9	A'	1618	1608	20.31
10	A'	1422	1414	5.05
11	A'	1385	1377	4.81
12	A'	1370	1362	1.64
13	A'	1343	1335	7.07
14	A'	1290	1282	0.74
15	A'	1265	1258	0.29
16	A'	1043	1037	4.12
17	A'	964	959	0.29
18	A'	935	930	1.11
19	A'	788	783	0.07
20	A'	518	515	0.20
21	A'	411	408	1.37
22	A'	269	267	0.79
23	A"	3032	3014	12.65
24	A"	1400	1392	7.23
25	A"	1019	1013	0.02
26	A"	990	984	12.85
27	A"	881	876	20.50
28	A"	873	868	42.07
29	A"	761	756	0.23
30	A"	618	614	0.02
31	A"	400	398	6.73
32	A"	199	198	0.56
33	A"	166	165	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.598	1.744	0.000
C2	0.000	0.526	0.000
C3	-0.825	-0.689	0.000
C4	-0.366	-1.961	0.000
C5	1.502	0.381	0.000
H6	-1.695	1.839	0.000
H7	-0.011	2.674	0.000
H8	-1.916	-0.517	0.000
H9	0.708	-2.196	0.000
H10	-1.060	-2.814	0.000
H11	2.002	1.368	0.000
H12	1.849	-0.183	0.891
H13	1.849	-0.183	-0.891

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3566	2.4434	3.7116	2.5028	1.1009	1.1001	2.6170	4.1504	4.5808	2.6273	3.2397	3.2397
C2	1.3566		1.4688	2.5135	1.5085	2.1439	2.1479	2.1814	2.8124	3.5040	2.1721	2.1716	2.1716
C3	2.4434	1.4688		1.3517	2.5611	2.6736	3.4602	1.1040	2.1499	2.1376	3.4965	2.8636	2.8636
C4	3.7116	2.5135	1.3517		2.9958	4.0253	4.6482	2.1174	1.1004	1.0995	4.0854	2.9766	2.9766
C5	2.5028	1.5085	2.5611	2.9958		3.5130	2.7463	3.5335	2.6963	4.0953	1.1063	1.1104	1.1104
H6	1.1009	2.1439	2.6736	4.0253	3.5130		1.8797	2.3668	4.6963	4.6960	3.7269	4.1765	4.1765
H7	1.1001	2.1479	3.4602	4.6482	2.7463	1.8797		3.7166	4.9224	5.5871	2.3994	3.5237	3.5237
H8	2.6170	2.1814	1.1040	2.1174	3.5335	2.3668	3.7166		3.1151	2.4506	4.3479	3.8831	3.8831
H9	4.1504	2.8124	2.1499	1.1004	2.6963	4.6963	4.9224	3.1151		1.8736	3.7912	2.4784	2.4784
H10	4.5808	3.5040	2.1376	1.0995	4.0953	4.6960	5.5871	2.4506	1.8736		5.1831	4.0218	4.0218
H11	2.6273	2.1721	3.4965	4.0854	1.1063	3.7269	2.3994	4.3479	3.7912	5.1831		1.7954	1.7954
H12	3.2397	2.1716	2.8636	2.9766	1.1104	4.1765	3.5237	3.8831	2.4784	4.0218	1.7954		1.7811
H13	3.2397	2.1716	2.8636	2.9766	1.1104	4.1765	3.5237	3.8831	2.4784	4.0218	1.7954	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.668	C1	C2	C5	121.655
C2	C1	H6	121.128	C2	C1	H7	121.574
C2	C3	C4	125.987	C2	C3	H8	115.225
C2	C5	H11	111.409	C2	C5	H12	111.118
C2	C5	H13	111.118	C3	C2	C5	118.677
C3	C4	H9	122.167	C3	C4	H10	121.047
C4	C3	H8	118.788	H6	C1	H7	117.298
H9	C4	H10	116.786	H11	C5	H12	108.181
H11	C5	H13	108.181	H12	C5	H13	106.644

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.021
2	C	-0.174
3	C	-0.025
4	C	-0.009
5	C	-0.001
6	H	0.016
7	H	0.016
8	H	-0.021
9	H	0.017
10	H	0.027
11	H	0.028
12	H	0.053
13	H	0.053

	x	y	z	Total
	0.301	-0.000	0.000	0.301
CHELPG
AIM
ESP

	x	y	z
x	8.694	-0.768	0.000
y	-0.768	13.392	0.000
z	0.000	0.000	4.358

<r²>	133.015
(<r²>)^1/2	11.533

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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