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	hartrees
Energy at 0K	-192.880687
Energy at 298.15K	-192.888718
Nuclear repulsion energy	161.133760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3073	18.05
2	A'	3392	3062	14.95
3	A'	3336	3011	6.15
4	A'	3321	2997	13.91
5	A'	3316	2993	2.95
6	A'	3274	2955	17.41
7	A'	3195	2884	17.35
8	A'	1869	1687	0.62
9	A'	1816	1639	21.80
10	A'	1672	1510	8.15
11	A'	1625	1467	1.22
12	A'	1588	1433	3.17
13	A'	1574	1421	6.79
14	A'	1478	1334	0.55
15	A'	1432	1292	2.29
16	A'	1218	1099	7.71
17	A'	1137	1026	0.31
18	A'	1029	929	0.21
19	A'	810	731	0.49
20	A'	588	531	0.34
21	A'	469	424	1.00
22	A'	308	278	0.85
23	A"	3243	2927	22.63
24	A"	1658	1497	8.15
25	A"	1203	1086	5.70
26	A"	1166	1052	6.36
27	A"	1106	998	113.76
28	A"	1095	989	28.12
29	A"	871	786	0.74
30	A"	713	643	0.04
31	A"	437	395	13.97
32	A"	225	203	0.35
33	A"	149	135	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.569	1.726	0.000
C2	0.000	0.531	0.000
C3	-0.835	-0.688	0.000
C4	-0.388	-1.930	0.000
C5	1.505	0.364	0.000
H6	-1.637	1.842	0.000
H7	0.009	2.630	0.000
H8	-1.896	-0.512	0.000
H9	0.657	-2.170	0.000
H10	-1.064	-2.763	0.000
H11	1.998	1.328	0.000
H12	1.828	-0.186	0.878
H13	1.828	-0.186	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3233	2.4278	3.6604	2.4816	1.0738	1.0728	2.6017	4.0841	4.5161	2.5979	3.1898	3.1898
C2	1.3233		1.4773	2.4917	1.5147	2.0970	2.0986	2.1642	2.7798	3.4619	2.1509	2.1514	2.1514
C3	2.4278	1.4773		1.3206	2.5659	2.6535	3.4228	1.0754	2.1032	2.0883	3.4767	2.8490	2.8490
C4	3.6604	2.4917	1.3206		2.9748	3.9734	4.5771	2.0699	1.0723	1.0727	4.0382	2.9540	2.9540
C5	2.4816	1.5147	2.5659	2.9748		3.4724	2.7155	3.5126	2.6723	4.0474	1.0822	1.0852	1.0852
H6	1.0738	2.0970	2.6535	3.9734	3.4724		1.8242	2.3684	4.6213	4.6406	3.6710	4.1099	4.1099
H7	1.0728	2.0986	3.4228	4.5771	2.7155	1.8242		3.6741	4.8432	5.4985	2.3777	3.4658	3.4658
H8	2.6017	2.1642	1.0754	2.0699	3.5126	2.3684	3.6741		3.0440	2.3999	4.3069	3.8406	3.8406
H9	4.0841	2.7798	2.1032	1.0723	2.6723	4.6213	4.8432	3.0440		1.8203	3.7459	2.4656	2.4656
H10	4.5161	3.4619	2.0883	1.0727	4.0474	4.6406	5.4985	2.3999	1.8203		5.1099	3.9723	3.9723
H11	2.5979	2.1509	3.4767	4.0382	1.0822	3.6710	2.3777	4.3069	3.7459	5.1099		1.7581	1.7581
H12	3.1898	2.1514	2.8490	2.9540	1.0852	4.1099	3.4658	3.8406	2.4656	3.9723	1.7581		1.7558
H13	3.1898	2.1514	2.8490	2.9540	1.0852	4.1099	3.4658	3.8406	2.4656	3.9723	1.7581	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.100	C1	C2	C5	121.813
C2	C1	H6	121.691	C2	C1	H7	121.937
C2	C3	C4	125.799	C2	C3	H8	115.038
C2	C5	H11	110.740	C2	C5	H12	110.597
C2	C5	H13	110.597	C3	C2	C5	118.087
C3	C4	H9	122.700	C3	C4	H10	121.171
C4	C3	H8	119.163	H6	C1	H7	116.372
H9	C4	H10	116.130	H11	C5	H12	108.414
H11	C5	H13	108.414	H12	C5	H13	107.988

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.399	-0.598
2	C	-0.083	0.232
3	C	-0.218	-0.143
4	C	-0.421	-0.387
5	C	-0.607	-0.188
6	H	0.208	0.207
7	H	0.210	0.216
8	H	0.229	0.134
9	H	0.214	0.178
10	H	0.217	0.159
11	H	0.214	0.066
12	H	0.218	0.062
13	H	0.218	0.062

	x	y	z	Total
	0.212	-0.061	0.000	0.221
CHELPG	0.193	-0.051	0.000	0.200
AIM
ESP

	x	y	z
x	7.029	-1.269	0.000
y	-1.269	11.838	0.000
z	0.000	0.000	3.017

<r²>	130.795
(<r²>)^1/2	11.437

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

using model chemistry: HF/3-21G*

States and conformations

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