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	hartrees
Energy at 0K	-195.101096
Energy at 298.15K	-195.108618
Nuclear repulsion energy	160.070947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3138	13.22
2	A'	3154	3132	11.13
3	A'	3078	3057	3.13
4	A'	3069	3048	10.57
5	A'	3062	3041	9.12
6	A'	3054	3033	16.38
7	A'	2962	2941	18.04
8	A'	1643	1631	2.51
9	A'	1609	1598	25.43
10	A'	1448	1438	6.57
11	A'	1406	1397	2.87
12	A'	1383	1373	2.50
13	A'	1357	1348	8.35
14	A'	1296	1287	0.91
15	A'	1279	1270	0.33
16	A'	1052	1045	3.25
17	A'	976	969	0.25
18	A'	936	930	1.32
19	A'	783	777	0.10
20	A'	520	516	0.12
21	A'	413	410	1.47
22	A'	266	265	0.85
23	A"	3013	2992	13.35
24	A"	1427	1418	8.49
25	A"	1030	1023	0.02
26	A"	991	984	15.71
27	A"	892	886	31.94
28	A"	881	875	42.97
29	A"	764	759	0.42
30	A"	623	618	0.02
31	A"	399	396	8.71
32	A"	191	190	0.51
33	A"	162	161	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.592	1.735	0.000
C2	0.000	0.523	0.000
C3	-0.824	-0.686	0.000
C4	-0.369	-1.950	0.000
C5	1.498	0.379	0.000
H6	-1.679	1.832	0.000
H7	-0.010	2.657	0.000
H8	-1.905	-0.514	0.000
H9	0.697	-2.183	0.000
H10	-1.055	-2.796	0.000
H11	1.990	1.359	0.000
H12	1.842	-0.180	0.884
H13	1.842	-0.180	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3483	2.4313	3.6911	2.4912	1.0914	1.0907	2.6042	4.1241	4.5544	2.6091	3.2205	3.2205
C2	1.3483		1.4628	2.5004	1.5048	2.1287	2.1338	2.1693	2.7945	3.4832	2.1583	2.1607	2.1607
C3	2.4313	1.4628		1.3435	2.5540	2.6587	3.4402	1.0948	2.1340	2.1233	3.4781	2.8535	2.8535
C4	3.6911	2.5004	1.3435		2.9844	4.0021	4.6208	2.1024	1.0908	1.0898	4.0635	2.9665	2.9665
C5	2.4912	1.5048	2.5540	2.9844		3.4935	2.7322	3.5182	2.6841	4.0742	1.0968	1.1008	1.1008
H6	1.0914	2.1287	2.6587	4.0021	3.4935		1.8618	2.3570	4.6650	4.6698	3.6993	4.1505	4.1505
H7	1.0907	2.1338	3.4402	4.6208	2.7322	1.8618		3.6944	4.8914	5.5525	2.3843	3.5016	3.5016
H8	2.6042	2.1693	1.0948	2.1024	3.5182	2.3570	3.6944		3.0909	2.4349	4.3221	3.8643	3.8643
H9	4.1241	2.7945	2.1340	1.0908	2.6841	4.6650	4.8914	3.0909		1.8562	3.7707	2.4705	2.4705
H10	4.5544	3.4832	2.1233	1.0898	4.0742	4.6698	5.5525	2.4349	1.8562		5.1516	4.0023	4.0023
H11	2.6091	2.1583	3.4781	4.0635	1.0968	3.6993	2.3843	4.3221	3.7707	5.1516		1.7810	1.7810
H12	3.2205	2.1607	2.8535	2.9665	1.1008	4.1505	3.5016	3.8643	2.4705	4.0023	1.7810		1.7675
H13	3.2205	2.1607	2.8535	2.9665	1.1008	4.1505	3.5016	3.8643	2.4705	4.0023	1.7810	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.680	C1	C2	C5	121.558
C2	C1	H6	121.157	C2	C1	H7	121.707
C2	C3	C4	125.939	C2	C3	H8	115.275
C2	C5	H11	111.144	C2	C5	H12	111.092
C2	C5	H13	111.092	C3	C2	C5	118.762
C3	C4	H9	122.134	C3	C4	H10	121.170
C4	C3	H8	118.786	H6	C1	H7	117.136
H9	C4	H10	116.696	H11	C5	H12	108.278
H11	C5	H13	108.278	H12	C5	H13	106.793

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.270
2	C	0.102
3	C	-0.064
4	C	-0.264
5	C	-0.280
6	H	0.094
7	H	0.096
8	H	0.089
9	H	0.099
10	H	0.110
11	H	0.090
12	H	0.100
13	H	0.100

	x	y	z	Total
	0.284	0.013	0.000	0.284
CHELPG
AIM
ESP

	x	y	z
x	9.190	-0.727	0.000
y	-0.727	13.927	0.000
z	0.000	0.000	5.587

<r²>	132.037
(<r²>)^1/2	11.491

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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