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	hartrees
Energy at 0K	-195.341638
Energy at 298.15K	-195.349244
HF Energy	-195.341638
Nuclear repulsion energy	160.326710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3122	17.07
2	A'	3226	3113	14.24
3	A'	3155	3044	4.19
4	A'	3143	3033	14.68
5	A'	3138	3028	10.34
6	A'	3119	3010	20.91
7	A'	3025	2919	21.65
8	A'	1698	1639	1.76
9	A'	1662	1604	18.00
10	A'	1512	1459	5.17
11	A'	1466	1415	0.88
12	A'	1437	1387	1.93
13	A'	1412	1363	2.91
14	A'	1330	1284	1.72
15	A'	1323	1277	0.18
16	A'	1087	1049	3.22
17	A'	1004	969	0.11
18	A'	962	928	0.89
19	A'	792	765	0.09
20	A'	523	505	0.08
21	A'	408	394	1.92
22	A'	261	252	0.92
23	A"	3081	2973	20.20
24	A"	1491	1439	5.60
25	A"	1072	1034	0.08
26	A"	1039	1002	13.13
27	A"	931	898	13.44
28	A"	923	891	54.36
29	A"	795	768	0.41
30	A"	643	620	0.04
31	A"	405	391	5.70
32	A"	200	193	0.35
33	A"	165	159	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.584	1.737	0.000
C2	0.000	0.528	0.000
C3	-0.828	-0.684	0.000
C4	-0.375	-1.944	0.000
C5	1.500	0.366	0.000
H6	-1.665	1.847	0.000
H7	-0.004	2.656	0.000
H8	-1.903	-0.505	0.000
H9	0.684	-2.184	0.000
H10	-1.057	-2.789	0.000
H11	1.998	1.339	0.000
H12	1.835	-0.192	0.882
H13	1.835	-0.192	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3427	2.4338	3.6875	2.4947	1.0865	1.0860	2.6015	4.1208	4.5508	2.6119	3.2175	3.2175
C2	1.3427		1.4683	2.5008	1.5091	2.1239	2.1277	2.1652	2.7967	3.4813	2.1561	2.1597	2.1597
C3	2.4338	1.4683		1.3391	2.5547	2.6660	3.4402	1.0892	2.1296	2.1170	3.4758	2.8484	2.8484
C4	3.6875	2.5008	1.3391		2.9761	4.0048	4.6151	2.0987	1.0859	1.0853	4.0514	2.9551	2.9551
C5	2.4947	1.5091	2.5547	2.9761		3.4944	2.7398	3.5129	2.6774	4.0614	1.0929	1.0963	1.0963
H6	1.0865	2.1239	2.6660	4.0048	3.4944		1.8468	2.3643	4.6651	4.6757	3.6973	4.1455	4.1455
H7	1.0860	2.1277	3.4402	4.6151	2.7398	1.8468		3.6872	4.8882	5.5455	2.3960	3.5033	3.5033
H8	2.6015	2.1652	1.0892	2.0987	3.5129	2.3643	3.6872		3.0836	2.4353	4.3146	3.8532	3.8532
H9	4.1208	2.7967	2.1296	1.0859	2.6774	4.6651	4.8882	3.0836		1.8432	3.7600	2.4633	2.4633
H10	4.5508	3.4813	2.1170	1.0853	4.0614	4.6757	5.5455	2.4353	1.8432		5.1355	3.9854	3.9854
H11	2.6119	2.1561	3.4758	4.0514	1.0929	3.6973	2.3960	4.3146	3.7600	5.1355		1.7750	1.7750
H12	3.2175	2.1597	2.8484	2.9551	1.0963	4.1455	3.5033	3.8532	2.4633	3.9854	1.7750		1.7638
H13	3.2175	2.1597	2.8484	2.9551	1.0963	4.1455	3.5033	3.8532	2.4633	3.9854	1.7750	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.884	C1	C2	C5	121.931
C2	C1	H6	121.576	C2	C1	H7	121.985
C2	C3	C4	125.880	C2	C3	H8	114.879
C2	C5	H11	110.906	C2	C5	H12	110.989
C2	C5	H13	110.989	C3	C2	C5	118.185
C3	C4	H9	122.505	C3	C4	H10	121.312
C4	C3	H8	119.241	H6	C1	H7	116.439
H9	C4	H10	116.183	H11	C5	H12	108.351
H11	C5	H13	108.351	H12	C5	H13	107.118

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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