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	hartrees
Energy at 0K	-195.331793
Energy at 298.15K	-195.339431
Nuclear repulsion energy	159.932271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3124	15.33
2	A'	3237	3116	13.70
3	A'	3164	3046	3.19
4	A'	3153	3036	14.16
5	A'	3148	3031	7.90
6	A'	3126	3010	19.41
7	A'	3034	2921	22.66
8	A'	1702	1638	3.08
9	A'	1662	1600	31.71
10	A'	1507	1451	7.79
11	A'	1464	1410	2.04
12	A'	1436	1382	1.32
13	A'	1416	1363	6.33
14	A'	1332	1283	1.47
15	A'	1328	1278	0.32
16	A'	1090	1050	3.71
17	A'	1012	974	0.21
18	A'	964	928	0.91
19	A'	793	764	0.19
20	A'	535	515	0.12
21	A'	427	411	1.47
22	A'	280	269	0.95
23	A"	3087	2972	16.97
24	A"	1486	1431	9.30
25	A"	1069	1029	0.06
26	A"	1024	986	18.61
27	A"	931	896	39.92
28	A"	922	887	57.15
29	A"	780	751	0.58
30	A"	640	617	0.10
31	A"	407	391	11.65
32	A"	201	193	0.48
33	A"	161	155	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.595	1.734	0.000
C2	0.000	0.526	0.000
C3	-0.824	-0.691	0.000
C4	-0.371	-1.955	0.000
C5	1.503	0.385	0.000
H6	-1.678	1.832	0.000
H7	-0.019	2.655	0.000
H8	-1.901	-0.523	0.000
H9	0.689	-2.194	0.000
H10	-1.057	-2.795	0.000
H11	1.990	1.364	0.000
H12	1.848	-0.168	0.882
H13	1.848	-0.168	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3472	2.4359	3.6961	2.4949	1.0867	1.0859	2.6078	4.1327	4.5531	2.6115	3.2199	3.2199
C2	1.3472		1.4695	2.5083	1.5099	2.1264	2.1291	2.1710	2.8055	3.4854	2.1590	2.1623	2.1623
C3	2.4359	1.4695		1.3431	2.5641	2.6637	3.4411	1.0896	2.1326	2.1174	3.4842	2.8624	2.8624
C4	3.6961	2.5083	1.3431		2.9979	4.0066	4.6232	2.0956	1.0859	1.0854	4.0725	2.9825	2.9825
C5	2.4949	1.5099	2.5641	2.9979		3.4947	2.7331	3.5232	2.7046	4.0832	1.0929	1.0966	1.0966
H6	1.0867	2.1264	2.6637	4.0066	3.4947		1.8510	2.3662	4.6702	4.6690	3.6972	4.1487	4.1487
H7	1.0859	2.1291	3.4411	4.6232	2.7331	1.8510		3.6932	4.9001	5.5481	2.3881	3.4976	3.4976
H8	2.6078	2.1710	1.0896	2.0956	3.5232	2.3662	3.6932		3.0817	2.4235	4.3240	3.8678	3.8678
H9	4.1327	2.8055	2.1326	1.0859	2.7046	4.6702	4.9001	3.0817		1.8470	3.7881	2.4954	2.4954
H10	4.5531	3.4854	2.1174	1.0854	4.0832	4.6690	5.5481	2.4235	1.8470		5.1559	4.0156	4.0156
H11	2.6115	2.1590	3.4842	4.0725	1.0929	3.6972	2.3881	4.3240	3.7881	5.1559		1.7731	1.7731
H12	3.2199	2.1623	2.8624	2.9825	1.0966	4.1487	3.4976	3.8678	2.4954	4.0156	1.7731		1.7637
H13	3.2199	2.1623	2.8624	2.9825	1.0966	4.1487	3.4976	3.8678	2.4954	4.0156	1.7731	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.659	C1	C2	C5	121.571
C2	C1	H6	121.407	C2	C1	H7	121.739
C2	C3	C4	126.147	C2	C3	H8	115.267
C2	C5	H11	111.083	C2	C5	H12	111.117
C2	C5	H13	111.117	C3	C2	C5	118.769
C3	C4	H9	122.446	C3	C4	H10	120.992
C4	C3	H8	118.587	H6	C1	H7	116.854
H9	C4	H10	116.562	H11	C5	H12	108.152
H11	C5	H13	108.152	H12	C5	H13	107.060

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.478
2	C	0.497
3	C	-0.023
4	C	-0.349
5	C	-0.773
6	H	0.131
7	H	0.131
8	H	0.119
9	H	0.132
10	H	0.136
11	H	0.150
12	H	0.163
13	H	0.163

	x	y	z	Total
	0.301	0.006	0.000	0.302
CHELPG
AIM
ESP

	x	y	z
x	8.641	-1.054	0.001
y	-1.054	14.088	-0.001
z	0.001	-0.001	6.260

<r²>	132.684
(<r²>)^1/2	11.519

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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