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	hartrees
Energy at 0K	-195.192507
Energy at 298.15K	-195.199943
Nuclear repulsion energy	160.864344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3116	15.39
2	A'	3273	3107	13.42
3	A'	3201	3038	3.18
4	A'	3189	3028	11.40
5	A'	3184	3023	9.71
6	A'	3172	3011	17.13
7	A'	3071	2916	18.38
8	A'	1752	1664	1.56
9	A'	1707	1620	18.17
10	A'	1519	1442	6.78
11	A'	1479	1404	0.80
12	A'	1455	1381	3.70
13	A'	1426	1354	7.54
14	A'	1354	1285	0.96
15	A'	1329	1262	0.39
16	A'	1093	1037	5.13
17	A'	1008	957	0.06
18	A'	972	922	0.49
19	A'	811	770	0.16
20	A'	529	502	0.23
21	A'	415	394	1.53
22	A'	248	236	0.89
23	A"	3135	2976	17.32
24	A"	1496	1420	8.65
25	A"	1081	1026	0.27
26	A"	1039	986	15.78
27	A"	937	890	25.41
28	A"	930	883	59.81
29	A"	795	755	0.51
30	A"	646	613	0.05
31	A"	404	384	6.77
32	A"	165	156	0.12
33	A"	108	102	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	1.731	0.000
C2	0.000	0.525	0.000
C3	-0.828	-0.681	0.000
C4	-0.370	-1.934	0.000
C5	1.491	0.364	0.000
H6	-1.661	1.840	0.000
H7	0.001	2.646	0.000
H8	-1.902	-0.511	0.000
H9	0.691	-2.162	0.000
H10	-1.046	-2.781	0.000
H11	1.995	1.332	0.000
H12	1.824	-0.196	0.880
H13	1.824	-0.196	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3383	2.4244	3.6714	2.4823	1.0853	1.0846	2.6022	4.0953	4.5363	2.6061	3.2045	3.2045
C2	1.3383		1.4628	2.4873	1.4999	2.1179	2.1211	2.1661	2.7745	3.4682	2.1515	2.1496	2.1496
C3	2.4244	1.4628		1.3346	2.5435	2.6545	3.4288	1.0879	2.1213	2.1120	3.4665	2.8359	2.8359
C4	3.6714	2.4873	1.3346		2.9574	3.9887	4.5957	2.0918	1.0848	1.0839	4.0323	2.9345	2.9345
C5	2.4823	1.4999	2.5435	2.9574		3.4802	2.7257	3.5044	2.6497	4.0412	1.0910	1.0945	1.0945
H6	1.0853	2.1179	2.6545	3.9887	3.4802		1.8471	2.3628	4.6414	4.6619	3.6903	4.1303	4.1303
H7	1.0846	2.1211	3.4288	4.5957	2.7257	1.8471		3.6863	4.8574	5.5278	2.3878	3.4890	3.4890
H8	2.6022	2.1661	1.0879	2.0918	3.5044	2.3628	3.6863		3.0742	2.4269	4.3105	3.8418	3.8418
H9	4.0953	2.7745	2.1213	1.0848	2.6497	4.6414	4.8574	3.0742		1.8440	3.7291	2.4342	2.4342
H10	4.5363	3.4682	2.1120	1.0839	4.0412	4.6619	5.5278	2.4269	1.8440		5.1152	3.9622	3.9622
H11	2.6061	2.1515	3.4665	4.0323	1.0910	3.6903	2.3878	4.3105	3.7291	5.1152		1.7709	1.7709
H12	3.2045	2.1496	2.8359	2.9345	1.0945	4.1303	3.4890	3.8418	2.4342	3.9622	1.7709		1.7596
H13	3.2045	2.1496	2.8359	2.9345	1.0945	4.1303	3.4890	3.8418	2.4342	3.9622	1.7709	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.813	C1	C2	C5	121.892
C2	C1	H6	121.474	C2	C1	H7	121.838
C2	C3	C4	125.466	C2	C3	H8	115.468
C2	C5	H11	111.304	C2	C5	H12	110.937
C2	C5	H13	110.937	C3	C2	C5	118.294
C3	C4	H9	122.174	C3	C4	H10	121.333
C4	C3	H8	119.066	H6	C1	H7	116.689
H9	C4	H10	116.493	H11	C5	H12	108.251
H11	C5	H13	108.251	H12	C5	H13	107.000

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

using model chemistry: B1B95/6-31G*

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	-0.430
2	C	0.187
3	C	-0.119
4	C	-0.386
5	C	-0.566
6	H	0.158
7	H	0.157
8	H	0.150
9	H	0.158
10	H	0.163
11	H	0.172
12	H	0.178
13	H	0.178

	x	y	z	Total
	0.229	-0.021	0.000	0.230
CHELPG
AIM
ESP

	x	y	z
x	7.757	-0.857	0.000
y	-0.857	12.293	0.000
z	0.000	0.000	3.764

<r²>	130.277
(<r²>)^1/2	11.414

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

using model chemistry: B1B95/6-31G*

States and conformations

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