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	hartrees
Energy at 0K	-195.280338
Energy at 298.15K	-195.288049
Nuclear repulsion energy	160.352833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3135	11.77
2	A'	3264	3128	10.27
3	A'	3183	3050	4.80
4	A'	3173	3041	11.66
5	A'	3168	3036	3.51
6	A'	3159	3027	16.61
7	A'	3051	2924	19.36
8	A'	1723	1651	2.56
9	A'	1677	1607	32.46
10	A'	1484	1422	5.97
11	A'	1445	1385	4.50
12	A'	1430	1370	2.81
13	A'	1396	1338	8.58
14	A'	1338	1282	0.28
15	A'	1316	1261	0.23
16	A'	1082	1036	3.65
17	A'	1001	959	0.21
18	A'	968	928	0.85
19	A'	809	775	0.18
20	A'	534	512	0.09
21	A'	426	408	1.60
22	A'	278	266	1.00
23	A"	3118	2988	13.17
24	A"	1461	1400	8.94
25	A"	1057	1013	0.06
26	A"	1029	986	14.92
27	A"	950	910	44.93
28	A"	936	897	40.38
29	A"	790	757	0.43
30	A"	644	618	0.06
31	A"	414	397	11.12
32	A"	211	203	0.36
33	A"	167	160	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	1.730	0.000
C2	0.000	0.525	0.000
C3	-0.822	-0.688	0.000
C4	-0.361	-1.946	0.000
C5	1.494	0.380	0.000
H6	-1.682	1.823	0.000
H7	-0.019	2.653	0.000
H8	-1.903	-0.524	0.000
H9	0.704	-2.175	0.000
H10	-1.043	-2.794	0.000
H11	1.983	1.360	0.000
H12	1.835	-0.176	0.884
H13	1.835	-0.176	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3444	2.4280	3.6833	2.4876	1.0897	1.0892	2.6052	4.1156	4.5457	2.6057	3.2127	3.2127
C2	1.3444		1.4649	2.4968	1.5008	2.1245	2.1287	2.1725	2.7900	3.4786	2.1520	2.1537	2.1537
C3	2.4280	1.4649		1.3404	2.5505	2.6536	3.4362	1.0926	2.1313	2.1178	3.4733	2.8465	2.8465
C4	3.6833	2.4968	1.3404		2.9751	3.9937	4.6120	2.0974	1.0892	1.0885	4.0524	2.9552	2.9552
C5	2.4876	1.5008	2.5505	2.9751		3.4878	2.7300	3.5148	2.6747	4.0637	1.0949	1.0988	1.0988
H6	1.0897	2.1245	2.6536	3.9937	3.4878		1.8589	2.3574	4.6558	4.6607	3.6942	4.1402	4.1402
H7	1.0892	2.1287	3.4362	4.6120	2.7300	1.8589		3.6940	4.8821	5.5427	2.3834	3.4958	3.4958
H8	2.6052	2.1725	1.0926	2.0974	3.5148	2.3574	3.6940		3.0856	2.4269	4.3185	3.8560	3.8560
H9	4.1156	2.7900	2.1313	1.0892	2.6747	4.6558	4.8821	3.0856		1.8539	3.7591	2.4608	2.4608
H10	4.5457	3.4786	2.1178	1.0885	4.0637	4.6607	5.5427	2.4269	1.8539		5.1394	3.9896	3.9896
H11	2.6057	2.1520	3.4733	4.0524	1.0949	3.6942	2.3834	4.3185	3.7591	5.1394		1.7784	1.7784
H12	3.2127	2.1537	2.8465	2.9552	1.0988	4.1402	3.4958	3.8560	2.4608	3.9896	1.7784		1.7683
H13	3.2127	2.1537	2.8465	2.9552	1.0988	4.1402	3.4958	3.8560	2.4608	3.9896	1.7784	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.537	C1	C2	C5	121.829
C2	C1	H6	121.218	C2	C1	H7	121.668
C2	C3	C4	125.704	C2	C3	H8	115.542
C2	C5	H11	111.042	C2	C5	H12	110.934
C2	C5	H13	110.934	C3	C2	C5	118.634
C3	C4	H9	122.285	C3	C4	H10	121.012
C4	C3	H8	118.754	H6	C1	H7	117.113
H9	C4	H10	116.703	H11	C5	H12	108.322
H11	C5	H13	108.322	H12	C5	H13	107.147

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

using model chemistry: mPW1PW91/aug-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	0.841
2	C	0.625
3	C	1.108
4	C	0.253
5	C	0.118
6	H	-0.542
7	H	-0.551
8	H	-0.726
9	H	-0.577
10	H	-0.453
11	H	-0.333
12	H	0.118
13	H	0.118

	x	y	z	Total
	0.291	0.009	0.000	0.292
CHELPG
AIM
ESP

	x	y	z
x	9.315	-0.836	0.000
y	-0.836	14.171	0.000
z	0.000	0.000	6.844

<r²>	131.541
(<r²>)^1/2	11.469

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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