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	hartrees
Energy at 0K	-193.960291
Energy at 298.15K	-193.967769
Nuclear repulsion energy	157.575550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	2987	11.21
2	A₁	3268	2976	22.98
3	A₁	3160	2878	82.77
4	A₁	2202	2005	49.96
5	A₁	1618	1473	2.15
6	A₁	1578	1437	5.45
7	A₁	1524	1388	3.33
8	A₁	1408	1282	31.10
9	A₁	1104	1005	4.16
10	A₁	778	708	0.00
11	A₁	366	333	0.08
12	A₂	3208	2922	0.00
13	A₂	1572	1431	0.00
14	A₂	1073	977	0.00
15	A₂	657	598	0.00
16	A₂	181	165	0.00
17	B₁	3364	3063	5.16
18	B₁	3212	2925	64.55
19	B₁	1589	1447	13.91
20	B₁	1185	1079	0.59
21	B₁	1108	1009	3.35
22	B₁	505	460	0.17
23	B₁	283	258	6.77
24	B₁	203	184	1.61
25	B₂	3267	2975	23.54
26	B₂	3155	2873	21.01
27	B₂	1581	1440	5.72
28	B₂	1511	1376	3.74
29	B₂	1311	1194	4.81
30	B₂	1041	948	0.11
31	B₂	990	901	55.72
32	B₂	652	593	17.14
33	B₂	204	186	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.232
C2	0.000	0.000	0.928
H3	-0.925	0.000	2.792
H4	0.925	0.000	2.792
C5	0.000	0.000	-0.375
C6	0.000	1.287	-1.168
C7	0.000	-1.287	-1.168
H8	0.000	2.158	-0.516
H9	0.000	-2.158	-0.516
H10	0.880	1.334	-1.813
H11	-0.880	1.334	-1.813
H12	-0.880	-1.334	-1.813
H13	0.880	-1.334	-1.813

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3040	1.0818	1.0818	2.6069	3.6351	3.6351	3.4940	3.4940	4.3491	4.3491	4.3491	4.3491
C2	1.3040		2.0815	2.0815	1.3029	2.4594	2.4594	2.5965	2.5965	3.1728	3.1728	3.1728	3.1728
H3	1.0818	2.0815		1.8505	3.2998	4.2656	4.2656	4.0570	4.0570	5.1233	4.7948	4.7948	5.1233
H4	1.0818	2.0815	1.8505		3.2998	4.2656	4.2656	4.0570	4.0570	4.7948	5.1233	5.1233	4.7948
C5	2.6069	1.3029	3.2998	3.2998		1.5119	1.5119	2.1625	2.1625	2.1500	2.1500	2.1500	2.1500
C6	3.6351	2.4594	4.2656	4.2656	1.5119		2.5750	1.0872	3.5064	1.0924	1.0924	2.8398	2.8398
C7	3.6351	2.4594	4.2656	4.2656	1.5119	2.5750		3.5064	1.0872	2.8398	2.8398	1.0924	1.0924
H8	3.4940	2.5965	4.0570	4.0570	2.1625	1.0872	3.5064		4.3158	1.7704	1.7704	3.8277	3.8277
H9	3.4940	2.5965	4.0570	4.0570	2.1625	3.5064	1.0872	4.3158		3.8277	3.8277	1.7704	1.7704
H10	4.3491	3.1728	5.1233	4.7948	2.1500	1.0924	2.8398	1.7704	3.8277		1.7606	3.1970	2.6685
H11	4.3491	3.1728	4.7948	5.1233	2.1500	1.0924	2.8398	1.7704	3.8277	1.7606		2.6685	3.1970
H12	4.3491	3.1728	4.7948	5.1233	2.1500	2.8398	1.0924	3.8277	1.7704	3.1970	2.6685		1.7606
H13	4.3491	3.1728	5.1233	4.7948	2.1500	2.8398	1.0924	3.8277	1.7704	2.6685	3.1970	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.209
C2	C1	H4	121.209	C2	C5	C6	121.618
C2	C5	C7	121.618	H3	C1	H4	117.582
C5	C6	H8	111.571	C5	C6	H10	110.247
C5	C6	H11	110.247	C5	C7	H9	111.571
C5	C7	H12	110.247	C5	C7	H13	110.247
C6	C5	C7	116.764	H8	C6	H10	108.638
H8	C6	H11	108.638	H9	C7	H12	108.638
H9	C7	H13	108.638	H10	C6	H11	107.383
H12	C7	H13	107.383

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

using model chemistry: HF/aug-cc-pVDZ

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	0.715
2	C	-0.068
3	H	-0.252
4	H	-0.252
5	C	-0.458
6	C	0.252
7	C	0.252
8	H	-0.135
9	H	-0.135
10	H	0.020
11	H	0.020
12	H	0.020
13	H	0.020

<r²>	142.574
(<r²>)^1/2	11.940

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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