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	hartrees
Energy at 0K	-32.364075
Energy at 298.15K	-32.371539
HF Energy	-31.962740
Nuclear repulsion energy	84.836425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3138	47.17
2	A'	3232	3123	34.81
3	A'	3155	3048	14.39
4	A'	3138	3033	31.26
5	A'	3137	3031	28.95
6	A'	3132	3027	18.84
7	A'	3026	2924	34.49
8	A'	1667	1611	1.65
9	A'	1617	1562	14.01
10	A'	1533	1482	7.69
11	A'	1486	1436	1.01
12	A'	1454	1405	5.64
13	A'	1439	1390	2.06
14	A'	1346	1300	0.76
15	A'	1329	1284	1.35
16	A'	1091	1055	5.34
17	A'	1017	982	0.76
18	A'	963	930	0.20
19	A'	776	750	0.21
20	A'	522	504	0.21
21	A'	412	398	0.99
22	A'	270	261	0.63
23	A"	3119	3014	44.68
24	A"	1503	1452	10.35
25	A"	1086	1050	0.03
26	A"	1002	968	50.54
27	A"	835	807	83.01
28	A"	806	779	50.58
29	A"	747	721	0.08
30	A"	628	606	1.16
31	A"	390	377	11.95
32	A"	204	197	0.41
33	A"	142	137	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	1.792	0.000
C2	0.000	0.538	0.000
C3	-0.855	-0.706	0.000
C4	-0.369	-2.011	0.000
C5	1.540	0.387	0.000
H6	-1.708	1.892	0.000
H7	-0.022	2.722	0.000
H8	-1.947	-0.543	0.000
H9	0.707	-2.239	0.000
H10	-1.060	-2.869	0.000
H11	2.026	1.385	0.000
H12	1.885	-0.172	0.897
H13	1.885	-0.172	-0.897

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3950	2.5100	3.8103	2.5689	1.1018	1.1009	2.6901	4.2409	4.6825	2.6673	3.2998	3.2998
C2	1.3950		1.5095	2.5749	1.5476	2.1797	2.1846	2.2266	2.8654	3.5677	2.1955	2.2050	2.2050
C3	2.5100	1.5095		1.3924	2.6334	2.7345	3.5281	1.1037	2.1892	2.1725	3.5597	2.9330	2.9330
C4	3.8103	2.5749	1.3924		3.0650	4.1262	4.7455	2.1554	1.1001	1.1019	4.1547	3.0445	3.0445
C5	2.5689	1.5476	2.6334	3.0650		3.5798	2.8093	3.6091	2.7551	4.1668	1.1094	1.1119	1.1119
H6	1.1018	2.1797	2.7345	4.1262	3.5798		1.8791	2.4466	4.7854	4.8051	3.7676	4.2395	4.2395
H7	1.1009	2.1846	3.5281	4.7455	2.8093	1.8791		3.7902	5.0145	5.6867	2.4454	3.5797	3.5797
H8	2.6901	2.2266	1.1037	2.1554	3.6091	2.4466	3.7902		3.1502	2.4898	4.4154	3.9534	3.9534
H9	4.2409	2.8654	2.1892	1.1001	2.7551	4.7854	5.0145	3.1502		1.8761	3.8561	2.5433	2.5433
H10	4.6825	3.5677	2.1725	1.1019	4.1668	4.8051	5.6867	2.4898	1.8761		5.2548	4.0934	4.0934
H11	2.6673	2.1955	3.5597	4.1547	1.1094	3.7676	2.4454	4.4154	3.8561	5.2548		1.8018	1.8018
H12	3.2998	2.2050	2.9330	3.0445	1.1119	4.2395	3.5797	3.9534	2.5433	4.0934	1.8018		1.7948
H13	3.2998	2.2050	2.9330	3.0445	1.1119	4.2395	3.5797	3.9534	2.5433	4.0934	1.8018	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.527	C1	C2	C5	121.534
C2	C1	H6	121.177	C2	C1	H7	121.717
C2	C3	C4	125.022	C2	C3	H8	116.004
C2	C5	H11	110.357	C2	C5	H12	110.955
C2	C5	H13	110.955	C3	C2	C5	118.939
C3	C4	H9	122.439	C3	C4	H10	120.706
C4	C3	H8	118.973	H6	C1	H7	117.106
H9	C4	H10	116.854	H11	C5	H12	108.421
H11	C5	H13	108.421	H12	C5	H13	107.632

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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