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	hartrees
Energy at 0K	-195.057862
Energy at 298.15K	-195.065515
HF Energy	-194.845262
Nuclear repulsion energy	160.233547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3118	16.07
2	A'	3274	3107	14.36
3	A'	3205	3042	3.95
4	A'	3191	3029	10.95
5	A'	3183	3022	10.65
6	A'	3169	3008	17.80
7	A'	3075	2919	18.11
8	A'	1730	1642	1.46
9	A'	1685	1599	14.98
10	A'	1551	1472	6.44
11	A'	1500	1424	0.51
12	A'	1468	1393	2.31
13	A'	1453	1379	4.01
14	A'	1361	1291	1.04
15	A'	1350	1281	0.30
16	A'	1111	1055	4.26
17	A'	1033	980	0.22
18	A'	983	933	0.44
19	A'	805	764	0.16
20	A'	537	510	0.14
21	A'	428	406	1.50
22	A'	282	268	0.84
23	A"	3135	2976	19.80
24	A"	1531	1453	6.91
25	A"	1097	1041	0.14
26	A"	1035	982	16.84
27	A"	926	879	28.72
28	A"	918	872	51.56
29	A"	791	751	0.48
30	A"	648	616	0.08
31	A"	403	383	5.76
32	A"	209	198	0.36
33	A"	157	149	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	1.735	0.000
C2	0.000	0.525	0.000
C3	-0.828	-0.686	0.000
C4	-0.372	-1.948	0.000
C5	1.500	0.375	0.000
H6	-1.668	1.841	0.000
H7	-0.008	2.652	0.000
H8	-1.904	-0.518	0.000
H9	0.687	-2.182	0.000
H10	-1.053	-2.791	0.000
H11	1.991	1.350	0.000
H12	1.840	-0.180	0.881
H13	1.840	-0.180	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3448	2.4330	3.6887	2.4908	1.0856	1.0848	2.6096	4.1193	4.5494	2.6064	3.2142	3.2142
C2	1.3448		1.4674	2.5004	1.5070	2.1242	2.1270	2.1709	2.7933	3.4790	2.1549	2.1580	2.1580
C3	2.4330	1.4674		1.3414	2.5582	2.6628	3.4376	1.0885	2.1295	2.1164	3.4775	2.8548	2.8548
C4	3.6887	2.5004	1.3414		2.9825	4.0039	4.6139	2.0952	1.0845	1.0841	4.0565	2.9650	2.9650
C5	2.4908	1.5070	2.5582	2.9825		3.4900	2.7309	3.5185	2.6833	4.0666	1.0919	1.0950	1.0950
H6	1.0856	2.1242	2.6628	4.0039	3.4900		1.8473	2.3709	4.6616	4.6720	3.6910	4.1424	4.1424
H7	1.0848	2.1270	3.4376	4.6139	2.7309	1.8473		3.6939	4.8842	5.5421	2.3852	3.4940	3.4940
H8	2.6096	2.1709	1.0885	2.0952	3.5185	2.3709	3.6939		3.0791	2.4262	4.3194	3.8605	3.8605
H9	4.1193	2.7933	2.1295	1.0845	2.6833	4.6616	4.8842	3.0791		1.8435	3.7654	2.4729	2.4729
H10	4.5494	3.4790	2.1164	1.0841	4.0666	4.6720	5.5421	2.4262	1.8435		5.1391	3.9952	3.9952
H11	2.6064	2.1549	3.4775	4.0565	1.0919	3.6910	2.3852	4.3194	3.7654	5.1391		1.7717	1.7717
H12	3.2142	2.1580	2.8548	2.9650	1.0950	4.1424	3.4940	3.8605	2.4729	3.9952	1.7717		1.7616
H13	3.2142	2.1580	2.8548	2.9650	1.0950	4.1424	3.4940	3.8605	2.4729	3.9952	1.7717	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.746	C1	C2	C5	121.612
C2	C1	H6	121.495	C2	C1	H7	121.831
C2	C3	C4	125.739	C2	C3	H8	115.489
C2	C5	H11	111.010	C2	C5	H12	111.072
C2	C5	H13	111.072	C3	C2	C5	118.643
C3	C4	H9	122.408	C3	C4	H10	121.149
C4	C3	H8	118.772	H6	C1	H7	116.674
H9	C4	H10	116.443	H11	C5	H12	108.218
H11	C5	H13	108.218	H12	C5	H13	107.098

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.424
2	C	0.178
3	C	-0.123
4	C	-0.381
5	C	-0.530
6	H	0.156
7	H	0.155
8	H	0.152
9	H	0.158
10	H	0.160
11	H	0.163
12	H	0.167
13	H	0.167

	x	y	z
x	7.674	-0.839	0.000
y	-0.839	12.084	0.000
z	0.000	0.000	3.719

<r²>	131.573
(<r²>)^1/2	11.471

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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