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	hartrees
Energy at 0K	-194.648698
Energy at 298.15K	-194.641683
HF Energy	-193.955243
Nuclear repulsion energy	159.818877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3109	17.30
2	A'	3253	3098	15.75
3	A'	3188	3036	4.68
4	A'	3174	3023	11.24
5	A'	3167	3016	9.61
6	A'	3153	3003	19.30
7	A'	3062	2916	17.53
8	A'	1752	1668	0.85
9	A'	1695	1614	13.03
10	A'	1552	1478	6.49
11	A'	1502	1430	0.38
12	A'	1474	1404	3.89
13	A'	1454	1385	4.67
14	A'	1368	1302	0.55
15	A'	1353	1288	0.43
16	A'	1114	1060	4.42
17	A'	1033	983	0.26
18	A'	987	940	0.27
19	A'	806	767	0.17
20	A'	538	512	0.13
21	A'	429	408	1.18
22	A'	286	272	0.69
23	A"	3126	2976	20.54
24	A"	1531	1458	6.79
25	A"	1094	1042	0.04
26	A"	1017	969	19.41
27	A"	922	878	36.62
28	A"	909	865	42.56
29	A"	779	742	0.71
30	A"	643	612	0.17
31	A"	394	376	6.30
32	A"	211	200	0.28
33	A"	141	135	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	1.738	0.000
C2	0.000	0.528	0.000
C3	-0.831	-0.691	0.000
C4	-0.368	-1.952	0.000
C5	1.502	0.377	0.000
H6	-1.674	1.846	0.000
H7	-0.011	2.660	0.000
H8	-1.911	-0.526	0.000
H9	0.694	-2.187	0.000
H10	-1.049	-2.801	0.000
H11	1.992	1.357	0.000
H12	1.842	-0.178	0.885
H13	1.842	-0.178	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3460	2.4411	3.6970	2.4959	1.0890	1.0883	2.6212	4.1296	4.5621	2.6095	3.2197	3.2197
C2	1.3460		1.4756	2.5077	1.5096	2.1297	2.1318	2.1823	2.8023	3.4903	2.1570	2.1618	2.1618
C3	2.4411	1.4756		1.3435	2.5660	2.6725	3.4498	1.0921	2.1363	2.1211	3.4873	2.8620	2.8620
C4	3.6970	2.5077	1.3435		2.9870	4.0156	4.6260	2.1009	1.0878	1.0877	4.0641	2.9691	2.9691
C5	2.4959	1.5096	2.5660	2.9870		3.4988	2.7394	3.5302	2.6879	4.0746	1.0954	1.0981	1.0981
H6	1.0890	2.1297	2.6725	4.0156	3.4988		1.8511	2.3831	4.6758	4.6880	3.6977	4.1514	4.1514
H7	1.0883	2.1318	3.4498	4.6260	2.7394	1.8511		3.7092	4.8979	5.5585	2.3898	3.5030	3.5030
H8	2.6212	2.1823	1.0921	2.1009	3.5302	2.3831	3.7092		3.0892	2.4328	4.3327	3.8711	3.8711
H9	4.1296	2.8023	2.1363	1.0878	2.6879	4.6758	4.8979	3.0892		1.8475	3.7736	2.4771	2.4771
H10	4.5621	3.4903	2.1211	1.0877	4.0746	4.6880	5.5585	2.4328	1.8475		5.1505	4.0021	4.0021
H11	2.6095	2.1570	3.4873	4.0641	1.0954	3.6977	2.3898	4.3327	3.7736	5.1505		1.7776	1.7776
H12	3.2197	2.1618	2.8620	2.9691	1.0981	4.1514	3.5030	3.8711	2.4771	4.0021	1.7776		1.7695
H13	3.2197	2.1618	2.8620	2.9691	1.0981	4.1514	3.5030	3.8711	2.4771	4.0021	1.7776	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.722	C1	C2	C5	121.753
C2	C1	H6	121.637	C2	C1	H7	121.902
C2	C3	C4	125.556	C2	C3	H8	115.595
C2	C5	H11	110.788	C2	C5	H12	111.011
C2	C5	H13	111.011	C3	C2	C5	118.525
C3	C4	H9	122.612	C3	C4	H10	121.125
C4	C3	H8	118.849	H6	C1	H7	116.461
H9	C4	H10	116.263	H11	C5	H12	108.270
H11	C5	H13	108.270	H12	C5	H13	107.361

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

using model chemistry: QCISD/6-31G*

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: QCISD/6-31G*

States and conformations

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