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	hartrees
Energy at 0K	-195.232487
Energy at 298.15K	-195.240011
Nuclear repulsion energy	161.007558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3111	20.24
2	A'	3237	3103	16.49
3	A'	3163	3032	4.75
4	A'	3154	3023	22.74
5	A'	3150	3019	4.13
6	A'	3142	3012	20.98
7	A'	3045	2919	22.11
8	A'	1726	1655	1.95
9	A'	1682	1612	23.63
10	A'	1505	1443	8.35
11	A'	1461	1401	1.67
12	A'	1439	1380	4.22
13	A'	1411	1353	10.15
14	A'	1342	1287	0.79
15	A'	1320	1266	0.21
16	A'	1087	1042	4.29
17	A'	1003	962	0.11
18	A'	966	926	0.69
19	A'	805	772	0.17
20	A'	532	510	0.14
21	A'	416	399	1.47
22	A'	263	252	0.99
23	A"	3102	2973	21.43
24	A"	1484	1422	10.60
25	A"	1070	1026	0.01
26	A"	1024	982	19.58
27	A"	923	885	39.11
28	A"	913	875	54.97
29	A"	787	754	0.56
30	A"	640	614	0.09
31	A"	403	386	10.68
32	A"	164	157	0.21
33	A"	146	140	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.580	1.729	0.000
C2	0.000	0.524	0.000
C3	-0.827	-0.680	0.000
C4	-0.371	-1.933	0.000
C5	1.490	0.364	0.000
H6	-1.659	1.837	0.000
H7	0.002	2.644	0.000
H8	-1.902	-0.513	0.000
H9	0.689	-2.160	0.000
H10	-1.047	-2.779	0.000
H11	1.993	1.330	0.000
H12	1.826	-0.194	0.878
H13	1.826	-0.194	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3370	2.4220	3.6677	2.4790	1.0846	1.0840	2.6027	4.0914	4.5321	2.6032	3.2022	3.2022
C2	1.3370		1.4613	2.4848	1.4983	2.1155	2.1197	2.1662	2.7719	3.4651	2.1497	2.1494	2.1494
C3	2.4220	1.4613		1.3332	2.5415	2.6510	3.4260	1.0875	2.1194	2.1101	3.4634	2.8365	2.8365
C4	3.6677	2.4848	1.3332		2.9557	3.9838	4.5918	2.0883	1.0843	1.0831	4.0290	2.9356	2.9356
C5	2.4790	1.4983	2.5415	2.9557		3.4761	2.7225	3.5031	2.6484	4.0388	1.0893	1.0933	1.0933
H6	1.0846	2.1155	2.6510	3.9838	3.4761		1.8463	2.3623	4.6363	4.6564	3.6867	4.1277	4.1277
H7	1.0840	2.1197	3.4260	4.5918	2.7225	1.8463		3.6862	4.8535	5.5233	2.3855	3.4859	3.4859
H8	2.6027	2.1662	1.0875	2.0883	3.5031	2.3623	3.6862		3.0709	2.4222	4.3088	3.8428	3.8428
H9	4.0914	2.7719	2.1194	1.0843	2.6484	4.6363	4.8535	3.0709		1.8430	3.7262	2.4350	2.4350
H10	4.5321	3.4651	2.1101	1.0831	4.0388	4.6564	5.5233	2.4222	1.8430		5.1112	3.9628	3.9628
H11	2.6032	2.1497	3.4634	4.0290	1.0893	3.6867	2.3855	4.3088	3.7262	5.1112		1.7670	1.7670
H12	3.2022	2.1494	2.8365	2.9356	1.0933	4.1277	3.4859	3.8428	2.4350	3.9628	1.7670		1.7562
H13	3.2022	2.1494	2.8365	2.9356	1.0933	4.1277	3.4859	3.8428	2.4350	3.9628	1.7670	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.821	C1	C2	C5	121.831
C2	C1	H6	121.407	C2	C1	H7	121.876
C2	C3	C4	125.480	C2	C3	H8	115.627
C2	C5	H11	111.372	C2	C5	H12	111.104
C2	C5	H13	111.104	C3	C2	C5	118.348
C3	C4	H9	122.164	C3	C4	H10	121.341
C4	C3	H8	118.893	H6	C1	H7	116.718
H9	C4	H10	116.495	H11	C5	H12	108.106
H11	C5	H13	108.106	H12	C5	H13	106.867

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

using model chemistry: B1B95/6-311G*

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	-0.470
2	C	0.125
3	C	-0.209
4	C	-0.446
5	C	-0.753
6	H	0.212
7	H	0.210
8	H	0.196
9	H	0.216
10	H	0.216
11	H	0.228
12	H	0.238
13	H	0.238

	x	y	z	Total
	0.229	-0.007	0.000	0.229
CHELPG
AIM
ESP

	x	y	z
x	8.205	-0.912	0.000
y	-0.912	12.909	0.000
z	0.000	0.000	4.619

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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