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	hartrees
Energy at 0K	-194.934464
Energy at 298.15K	-194.942229
HF Energy	-194.028212
Nuclear repulsion energy	161.574383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3121	8.55
2	A'	3278	3112	7.29
3	A'	3215	3052	2.55
4	A'	3198	3036	7.40
5	A'	3194	3032	4.91
6	A'	3178	3017	13.24
7	A'	3085	2929	15.08
8	A'	1717	1630	1.86
9	A'	1667	1582	16.87
10	A'	1524	1447	6.60
11	A'	1478	1403	2.14
12	A'	1452	1378	3.34
13	A'	1418	1346	7.77
14	A'	1352	1283	0.31
15	A'	1328	1261	0.25
16	A'	1095	1039	3.06
17	A'	1013	962	0.30
18	A'	980	930	0.68
19	A'	814	773	0.13
20	A'	534	507	0.08
21	A'	423	401	1.56
22	A'	284	269	0.78
23	A"	3148	2988	10.41
24	A"	1504	1428	8.57
25	A"	1080	1025	0.23
26	A"	1045	992	18.84
27	A"	952	904	35.42
28	A"	945	897	39.09
29	A"	804	763	0.65
30	A"	658	624	0.10
31	A"	415	394	9.27
32	A"	222	211	0.36
33	A"	167	159	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	1.730	0.000
C2	0.000	0.523	0.000
C3	-0.828	-0.674	0.000
C4	-0.366	-1.925	0.000
C5	1.482	0.351	0.000
H6	-1.646	1.839	0.000
H7	0.014	2.633	0.000
H8	-1.894	-0.504	0.000
H9	0.688	-2.145	0.000
H10	-1.040	-2.764	0.000
H11	1.978	1.315	0.000
H12	1.805	-0.205	0.876
H13	1.805	-0.205	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3358	2.4171	3.6606	2.4752	1.0782	1.0772	2.5949	4.0752	4.5182	2.5850	3.1887	3.1887
C2	1.3358		1.4554	2.4754	1.4922	2.1071	2.1099	2.1545	2.7558	3.4482	2.1308	2.1344	2.1344
C3	2.4171	1.4554		1.3335	2.5271	2.6426	3.4124	1.0797	2.1126	2.1011	3.4394	2.8137	2.8137
C4	3.6606	2.4754	1.3335		2.9319	3.9754	4.5738	2.0865	1.0772	1.0766	3.9991	2.9046	2.9046
C5	2.4752	1.4922	2.5271	2.9319		3.4640	2.7139	3.4827	2.6194	4.0085	1.0842	1.0868	1.0868
H6	1.0782	2.1071	2.6426	3.9754	3.4640		1.8398	2.3558	4.6176	4.6428	3.6618	4.1054	4.1054
H7	1.0772	2.1099	3.4124	4.5738	2.7139	1.8398		3.6714	4.8257	5.4993	2.3658	3.4689	3.4689
H8	2.5949	2.1545	1.0797	2.0865	3.4827	2.3558	3.6714		3.0598	2.4162	4.2781	3.8127	3.8127
H9	4.0752	2.7558	2.1126	1.0772	2.6194	4.6176	4.8257	3.0598		1.8362	3.6929	2.4034	2.4034
H10	4.5182	3.4482	2.1011	1.0766	4.0085	4.6428	5.4993	2.4162	1.8362		5.0747	3.9255	3.9255
H11	2.5850	2.1308	3.4394	3.9991	1.0842	3.6618	2.3658	4.2781	3.6929	5.0747		1.7634	1.7634
H12	3.1887	2.1344	2.8137	2.9046	1.0868	4.1054	3.4689	3.8127	2.4034	3.9255	1.7634		1.7523
H13	3.1887	2.1344	2.8137	2.9046	1.0868	4.1054	3.4689	3.8127	2.4034	3.9255	1.7634	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.924	C1	C2	C5	122.046
C2	C1	H6	121.222	C2	C1	H7	121.572
C2	C3	C4	125.086	C2	C3	H8	115.601
C2	C5	H11	110.594	C2	C5	H12	110.724
C2	C5	H13	110.724	C3	C2	C5	118.030
C3	C4	H9	122.055	C3	C4	H10	120.970
C4	C3	H8	119.313	H6	C1	H7	117.206
H9	C4	H10	116.974	H11	C5	H12	108.633
H11	C5	H13	108.633	H12	C5	H13	107.437

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H8 (1,3-Butadiene, 2-methyl-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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