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	hartrees
Energy at 0K	-195.218564
Energy at 298.15K	-195.226136
Nuclear repulsion energy	158.709863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3153	16.20
2	A'	3152	3146	13.26
3	A'	3076	3070	3.74
4	A'	3066	3060	16.53
5	A'	3061	3056	6.57
6	A'	3041	3035	19.73
7	A'	2950	2944	22.72
8	A'	1625	1622	3.11
9	A'	1593	1590	29.80
10	A'	1446	1444	4.98
11	A'	1407	1405	2.81
12	A'	1381	1379	0.68
13	A'	1354	1351	5.06
14	A'	1288	1285	1.58
15	A'	1284	1282	0.14
16	A'	1054	1052	2.19
17	A'	981	979	0.16
18	A'	932	931	1.28
19	A'	770	769	0.14
20	A'	523	522	0.04
21	A'	422	421	1.57
22	A'	273	273	0.86
23	A"	2998	2992	17.12
24	A"	1422	1419	7.40
25	A"	1025	1023	0.16
26	A"	992	990	14.43
27	A"	907	905	37.10
28	A"	895	894	40.41
29	A"	758	757	0.24
30	A"	621	620	0.04
31	A"	406	405	9.91
32	A"	202	202	0.34
33	A"	167	166	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	1.747	0.000
C2	0.000	0.528	0.000
C3	-0.827	-0.694	0.000
C4	-0.370	-1.970	0.000
C5	1.513	0.389	0.000
H6	-1.696	1.843	0.000
H7	-0.023	2.678	0.000
H8	-1.915	-0.526	0.000
H9	0.699	-2.215	0.000
H10	-1.066	-2.818	0.000
H11	2.001	1.378	0.000
H12	1.861	-0.170	0.890
H13	1.861	-0.170	-0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3599	2.4514	3.7249	2.5136	1.0975	1.0969	2.6249	4.1703	4.5890	2.6299	3.2461	3.2461
C2	1.3599		1.4754	2.5258	1.5189	2.1460	2.1503	2.1858	2.8306	3.5120	2.1745	2.1778	2.1778
C3	2.4514	1.4754		1.3556	2.5778	2.6819	3.4668	1.1010	2.1541	2.1378	3.5060	2.8793	2.8793
C4	3.7249	2.5258	1.3556		3.0187	4.0373	4.6617	2.1145	1.0968	1.0965	4.1036	3.0021	3.0021
C5	2.5136	1.5189	2.5778	3.0187		3.5225	2.7563	3.5474	2.7282	4.1151	1.1034	1.1074	1.1074
H6	1.0975	2.1460	2.6819	4.0373	3.5225		1.8700	2.3795	4.7119	4.7040	3.7263	4.1829	4.1829
H7	1.0969	2.1503	3.4668	4.6617	2.7563	1.8700		3.7214	4.9461	5.5947	2.4054	3.5289	3.5289
H8	2.6249	2.1858	1.1010	2.1145	3.5474	2.3795	3.7214		3.1116	2.4444	4.3547	3.8956	3.8956
H9	4.1703	2.8306	2.1541	1.0968	2.7282	4.7119	4.9461	3.1116		1.8646	3.8220	2.5148	2.5148
H10	4.5890	3.5120	2.1378	1.0965	4.1151	4.7040	5.5947	2.4444	1.8646		5.1979	4.0460	4.0460
H11	2.6299	2.1745	3.5060	4.1036	1.1034	3.7263	2.4054	4.3547	3.8220	5.1979		1.7915	1.7915
H12	3.2461	2.1778	2.8793	3.0021	1.1074	4.1829	3.5289	3.8956	2.5148	4.0460	1.7915		1.7801
H13	3.2461	2.1778	2.8793	3.0021	1.1074	4.1829	3.5289	3.8956	2.5148	4.0460	1.7915	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.621	C1	C2	C5	121.549
C2	C1	H6	121.316	C2	C1	H7	121.782
C2	C3	C4	126.251	C2	C3	H8	115.315
C2	C5	H11	111.045	C2	C5	H12	111.073
C2	C5	H13	111.073	C3	C2	C5	118.830
C3	C4	H9	122.550	C3	C4	H10	120.987
C4	C3	H8	118.434	H6	C1	H7	116.902
H9	C4	H10	116.463	H11	C5	H12	108.258
H11	C5	H13	108.258	H12	C5	H13	106.979

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.358
2	C	0.849
3	C	1.584
4	C	0.581
5	C	0.599
6	H	-0.806
7	H	-0.837
8	H	-1.013
9	H	-0.853
10	H	-0.710
11	H	-0.579
12	H	-0.087
13	H	-0.087

	x	y	z	Total
	0.299	0.033	0.000	0.301
CHELPG
AIM
ESP

	x	y	z
x	9.935	-0.743	0.000
y	-0.743	15.088	0.000
z	0.000	0.000	7.174

<r²>	134.616
(<r²>)^1/2	11.602

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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