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	hartrees
Energy at 0K	-195.181977
Energy at 298.15K	-195.188905
HF Energy	-195.181977
Nuclear repulsion energy	156.331452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3035	20.74
2	A₁	3067	3014	18.03
3	A₁	2972	2921	81.02
4	A₁	2011	1977	28.30
5	A₁	1487	1462	0.32
6	A₁	1445	1420	5.26
7	A₁	1386	1363	1.88
8	A₁	1290	1268	20.50
9	A₁	1008	991	5.42
10	A₁	722	710	0.02
11	A₁	339	333	0.13
12	A₂	3025	2973	0.00
13	A₂	1450	1425	0.00
14	A₂	982	965	0.00
15	A₂	595	584	0.00
16	A₂	150	148	0.00
17	B₁	3136	3082	8.24
18	B₁	3026	2974	54.47
19	B₁	1468	1442	17.02
20	B₁	1071	1053	0.05
21	B₁	1001	984	0.37
22	B₁	443	435	0.48
23	B₁	253	248	6.60
24	B₁	169	166	1.97
25	B₂	3088	3034	24.08
26	B₂	2967	2916	28.16
27	B₂	1457	1432	7.44
28	B₂	1370	1346	3.13
29	B₂	1180	1159	7.20
30	B₂	948	932	0.01
31	B₂	831	817	58.27
32	B₂	589	579	11.12
33	B₂	175	172	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.255
C2	0.000	0.000	0.939
H3	-0.931	0.000	2.829
H4	0.931	0.000	2.829
C5	0.000	0.000	-0.380
C6	0.000	1.290	-1.180
C7	0.000	-1.290	-1.180
H8	0.000	2.171	-0.528
H9	0.000	-2.171	-0.528
H10	0.886	1.336	-1.832
H11	-0.886	1.336	-1.832
H12	-0.886	-1.336	-1.832
H13	0.886	-1.336	-1.832

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3166	1.0930	1.0930	2.6355	3.6691	3.6691	3.5298	3.5298	4.3908	4.3908	4.3908	4.3908
C2	1.3166		2.1066	2.1066	1.3188	2.4802	2.4802	2.6200	2.6200	3.2013	3.2013	3.2013	3.2013
H3	1.0930	2.1066		1.8611	3.3410	4.3122	4.3122	4.1043	4.1043	5.1777	4.8489	4.8489	5.1777
H4	1.0930	2.1066	1.8611		3.3410	4.3122	4.3122	4.1043	4.1043	4.8489	5.1777	5.1777	4.8489
C5	2.6355	1.3188	3.3410	3.3410		1.5178	1.5178	2.1762	2.1762	2.1631	2.1631	2.1631	2.1631
C6	3.6691	2.4802	4.3122	4.3122	1.5178		2.5805	1.0959	3.5223	1.1014	1.1014	2.8477	2.8477
C7	3.6691	2.4802	4.3122	4.3122	1.5178	2.5805		3.5223	1.0959	2.8477	2.8477	1.1014	1.1014
H8	3.5298	2.6200	4.1043	4.1043	2.1762	1.0959	3.5223		4.3425	1.7844	1.7844	3.8457	3.8457
H9	3.5298	2.6200	4.1043	4.1043	2.1762	3.5223	1.0959	4.3425		3.8457	3.8457	1.7844	1.7844
H10	4.3908	3.2013	5.1777	4.8489	2.1631	1.1014	2.8477	1.7844	3.8457		1.7718	3.2065	2.6725
H11	4.3908	3.2013	4.8489	5.1777	2.1631	1.1014	2.8477	1.7844	3.8457	1.7718		2.6725	3.2065
H12	4.3908	3.2013	4.8489	5.1777	2.1631	2.8477	1.1014	3.8457	1.7844	3.2065	2.6725		1.7718
H13	4.3908	3.2013	5.1777	4.8489	2.1631	2.8477	1.1014	3.8457	1.7844	2.6725	3.2065	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.652
C2	C1	H4	121.652	C2	C5	C6	121.815
C2	C5	C7	121.815	H3	C1	H4	116.696
C5	C6	H8	111.659	C5	C6	H10	110.400
C5	C6	H11	110.400	C5	C7	H9	111.659
C5	C7	H12	110.400	C5	C7	H13	110.400
C6	C5	C7	116.369	H8	C6	H10	108.556
H8	C6	H11	108.556	H9	C7	H12	108.556
H9	C7	H13	108.556	H10	C6	H11	107.134
H12	C7	H13	107.134

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

using model chemistry: B97D3/6-31+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	-0.504
2	C	0.624
3	H	0.156
4	H	0.156
5	C	-0.223
6	C	-0.592
7	C	-0.592
8	H	0.168
9	H	0.168
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160

<r²>	144.560
(<r²>)^1/2	12.023

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

using model chemistry: B97D3/6-31+G**

States and conformations

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