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	hartrees
Energy at 0K	-195.250230
Energy at 298.15K	-195.257809
HF Energy	-195.250230
Nuclear repulsion energy	160.256390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3130	16.93
2	A'	3164	3123	14.41
3	A'	3092	3052	4.98
4	A'	3081	3041	15.46
5	A'	3074	3034	9.85
6	A'	3062	3022	21.09
7	A'	2970	2931	24.00
8	A'	1645	1624	3.07
9	A'	1612	1591	29.75
10	A'	1476	1456	6.38
11	A'	1430	1411	2.04
12	A'	1400	1382	0.81
13	A'	1381	1363	4.89
14	A'	1305	1288	1.72
15	A'	1300	1283	0.18
16	A'	1069	1055	2.40
17	A'	995	982	0.21
18	A'	945	932	1.35
19	A'	781	771	0.15
20	A'	528	521	0.04
21	A'	425	420	1.49
22	A'	282	279	0.94
23	A"	3020	2981	17.30
24	A"	1455	1436	7.92
25	A"	1044	1030	0.31
26	A"	999	986	16.11
27	A"	900	888	35.20
28	A"	888	877	43.54
29	A"	766	756	0.38
30	A"	625	617	0.06
31	A"	398	393	9.95
32	A"	201	198	0.41
33	A"	157	155	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	1.735	0.000
C2	0.000	0.523	0.000
C3	-0.825	-0.684	0.000
C4	-0.373	-1.948	0.000
C5	1.499	0.375	0.000
H6	-1.669	1.838	0.000
H7	-0.005	2.652	0.000
H8	-1.902	-0.513	0.000
H9	0.687	-2.184	0.000
H10	-1.059	-2.789	0.000
H11	1.992	1.350	0.000
H12	1.838	-0.183	0.881
H13	1.838	-0.183	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3467	2.4308	3.6890	2.4905	1.0871	1.0863	2.6045	4.1215	4.5490	2.6074	3.2150	3.2150
C2	1.3467		1.4623	2.4988	1.5063	2.1250	2.1290	2.1661	2.7934	3.4776	2.1563	2.1570	2.1570
C3	2.4308	1.4623		1.3423	2.5540	2.6595	3.4356	1.0904	2.1305	2.1182	3.4744	2.8496	2.8496
C4	3.6890	2.4988	1.3423		2.9827	4.0016	4.6146	2.0970	1.0861	1.0857	4.0575	2.9627	2.9627
C5	2.4905	1.5063	2.5540	2.9827		3.4899	2.7292	3.5150	2.6846	4.0684	1.0925	1.0964	1.0964
H6	1.0871	2.1250	2.6595	4.0016	3.4899		1.8530	2.3625	4.6619	4.6675	3.6933	4.1426	4.1426
H7	1.0863	2.1290	3.4356	4.6146	2.7292	1.8530		3.6903	4.8858	5.5426	2.3837	3.4942	3.4942
H8	2.6045	2.1661	1.0904	2.0970	3.5150	2.3625	3.6903		3.0820	2.4277	4.3164	3.8566	3.8566
H9	4.1215	2.7934	2.1305	1.0861	2.6846	4.6619	4.8858	3.0820		1.8477	3.7671	2.4711	2.4711
H10	4.5490	3.4776	2.1182	1.0857	4.0684	4.6675	5.5426	2.4277	1.8477		5.1416	3.9950	3.9950
H11	2.6074	2.1563	3.4744	4.0575	1.0925	3.6933	2.3837	4.3164	3.7671	5.1416		1.7746	1.7746
H12	3.2150	2.1570	2.8496	2.9627	1.0964	4.1426	3.4942	3.8566	2.4711	3.9950	1.7746		1.7623
H13	3.2150	2.1570	2.8496	2.9627	1.0964	4.1426	3.4942	3.8566	2.4711	3.9950	1.7746	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.909	C1	C2	C5	121.922
C2	C1	H6	121.512	C2	C1	H7	121.897
C2	C3	C4	125.880	C2	C3	H8	114.976
C2	C5	H11	110.982	C2	C5	H12	110.912
C2	C5	H13	110.912	C3	C2	C5	118.169
C3	C4	H9	122.511	C3	C4	H10	121.171
C4	C3	H8	119.145	H6	C1	H7	116.591
H9	C4	H10	116.319	H11	C5	H12	108.380
H11	C5	H13	108.380	H12	C5	H13	107.141

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.576
2	C	0.685
3	C	0.004
4	C	-0.435
5	C	-0.633
6	H	0.116
7	H	0.112
8	H	0.092
9	H	0.122
10	H	0.126
11	H	0.098
12	H	0.144
13	H	0.144

	x	y	z	Total
	0.306	0.016	0.000	0.307
CHELPG
AIM
ESP

	x	y	z
x	9.534	-0.711	0.000
y	-0.711	14.550	0.000
z	0.000	0.000	6.951

<r²>	131.936
(<r²>)^1/2	11.486

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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