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	hartrees
Energy at 0K	-194.327218
Energy at 298.15K	-194.334696
HF Energy	-193.898099
Nuclear repulsion energy	157.368879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3135	31.99
2	A'	3244	3124	22.82
3	A'	3155	3039	8.77
4	A'	3137	3021	22.54
5	A'	3135	3019	8.76
6	A'	3129	3013	30.54
7	A'	3017	2905	26.75
8	A'	1671	1609	1.64
9	A'	1624	1564	18.18
10	A'	1549	1492	9.14
11	A'	1500	1444	1.52
12	A'	1462	1408	10.81
13	A'	1452	1399	1.83
14	A'	1349	1299	0.57
15	A'	1330	1281	2.24
16	A'	1105	1064	6.34
17	A'	1031	993	1.07
18	A'	971	935	0.58
19	A'	773	745	0.29
20	A'	532	512	0.31
21	A'	423	407	0.69
22	A'	279	268	0.52
23	A"	3104	2989	30.16
24	A"	1524	1468	10.32
25	A"	1099	1059	0.32
26	A"	981	945	44.50
27	A"	874	842	68.14
28	A"	830	800	46.09
29	A"	755	727	0.03
30	A"	615	593	0.39
31	A"	388	374	12.53
32	A"	198	191	0.63
33	A"	131	126	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	1.774	0.000
C2	0.000	0.535	0.000
C3	-0.846	-0.700	0.000
C4	-0.376	-1.990	0.000
C5	1.527	0.381	0.000
H6	-1.686	1.884	0.000
H7	-0.007	2.696	0.000
H8	-1.933	-0.535	0.000
H9	0.692	-2.223	0.000
H10	-1.064	-2.840	0.000
H11	2.016	1.370	0.000
H12	1.867	-0.176	0.893
H13	1.867	-0.176	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3748	2.4868	3.7704	2.5397	1.0954	1.0940	2.6685	4.2000	4.6380	2.6431	3.2661	3.2661
C2	1.3748		1.4975	2.5530	1.5349	2.1589	2.1605	2.2097	2.8442	3.5393	2.1818	2.1884	2.1884
C3	2.4868	1.4975		1.3727	2.6079	2.7168	3.4981	1.0991	2.1651	2.1512	3.5324	2.9043	2.9043
C4	3.7704	2.5530	1.3727		3.0402	4.0889	4.7001	2.1303	1.0938	1.0938	4.1245	3.0202	3.0202
C5	2.5397	1.5349	2.6079	3.0402		3.5473	2.7770	3.5793	2.7346	4.1340	1.1035	1.1058	1.1058
H6	1.0954	2.1589	2.7168	4.0889	3.5473		1.8654	2.4317	4.7459	4.7646	3.7374	4.2028	4.2028
H7	1.0940	2.1605	3.4981	4.7001	2.7770	1.8654		3.7618	4.9685	5.6360	2.4183	3.5432	3.5432
H8	2.6685	2.2097	1.0991	2.1303	3.5793	2.4317	3.7618		3.1210	2.4630	4.3846	3.9201	3.9201
H9	4.2000	2.8442	2.1651	1.0938	2.7346	4.7459	4.9685	3.1210		1.8617	3.8294	2.5240	2.5240
H10	4.6380	3.5393	2.1512	1.0938	4.1340	4.7646	5.6360	2.4630	1.8617		5.2167	4.0608	4.0608
H11	2.6431	2.1818	3.5324	4.1245	1.1035	3.7374	2.4183	4.3846	3.8294	5.2167		1.7914	1.7914
H12	3.2661	2.1884	2.9043	3.0202	1.1058	4.2028	3.5432	3.9201	2.5240	4.0608	1.7914		1.7861
H13	3.2661	2.1884	2.9043	3.0202	1.1058	4.2028	3.5432	3.9201	2.5240	4.0608	1.7914	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.885	C1	C2	C5	121.481
C2	C1	H6	121.441	C2	C1	H7	121.696
C2	C3	C4	125.565	C2	C3	H8	115.798
C2	C5	H11	110.512	C2	C5	H12	110.889
C2	C5	H13	110.889	C3	C2	C5	118.634
C3	C4	H9	122.346	C3	C4	H10	121.007
C4	C3	H8	118.637	H6	C1	H7	116.863
H9	C4	H10	116.647	H11	C5	H12	108.360
H11	C5	H13	108.360	H12	C5	H13	107.727

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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