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	hartrees
Energy at 0K	-195.371781
Energy at 298.15K	-195.378904
HF Energy	-195.371781
Nuclear repulsion energy	157.553730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3015	15.41
2	A₁	3106	3005	10.17
3	A₁	3014	2916	63.79
4	A₁	2046	1980	36.82
5	A₁	1515	1466	0.72
6	A₁	1475	1427	6.82
7	A₁	1415	1369	1.70
8	A₁	1316	1273	21.27
9	A₁	1027	994	5.13
10	A₁	734	710	0.05
11	A₁	342	331	0.12
12	A₂	3053	2954	0.00
13	A₂	1476	1428	0.00
14	A₂	1006	973	0.00
15	A₂	615	595	0.00
16	A₂	164	158	0.00
17	B₁	3173	3069	4.14
18	B₁	3054	2955	42.27
19	B₁	1492	1443	14.64
20	B₁	1100	1065	0.05
21	B₁	1029	996	1.54
22	B₁	464	449	0.17
23	B₁	261	252	6.11
24	B₁	181	175	1.22
25	B₂	3115	3014	17.11
26	B₂	3010	2912	17.93
27	B₂	1483	1435	6.42
28	B₂	1399	1354	4.19
29	B₂	1203	1164	6.10
30	B₂	969	937	0.00
31	B₂	882	853	47.44
32	B₂	606	587	13.05
33	B₂	185	179	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.233
C2	0.000	0.000	0.930
H3	-0.924	0.000	2.800
H4	0.924	0.000	2.800
C5	0.000	0.000	-0.374
C6	0.000	1.285	-1.169
C7	0.000	-1.285	-1.169
H8	0.000	2.158	-0.521
H9	0.000	-2.158	-0.521
H10	0.879	1.333	-1.816
H11	-0.879	1.333	-1.816
H12	-0.879	-1.333	-1.816
H13	0.879	-1.333	-1.816

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3032	1.0843	1.0843	2.6073	3.6369	3.6369	3.4988	3.4988	4.3533	4.3533	4.3533	4.3533
C2	1.3032		2.0863	2.0863	1.3041	2.4612	2.4612	2.6004	2.6004	3.1772	3.1772	3.1772	3.1772
H3	1.0843	2.0863		1.8483	3.3063	4.2735	4.2735	4.0671	4.0671	5.1329	4.8059	4.8059	5.1329
H4	1.0843	2.0863	1.8483		3.3063	4.2735	4.2735	4.0671	4.0671	4.8059	5.1329	5.1329	4.8059
C5	2.6073	1.3041	3.3063	3.3063		1.5111	1.5111	2.1632	2.1632	2.1522	2.1522	2.1522	2.1522
C6	3.6369	2.4612	4.2735	4.2735	1.5111		2.5700	1.0876	3.5038	1.0930	1.0930	2.8370	2.8370
C7	3.6369	2.4612	4.2735	4.2735	1.5111	2.5700		3.5038	1.0876	2.8370	2.8370	1.0930	1.0930
H8	3.4988	2.6004	4.0671	4.0671	2.1632	1.0876	3.5038		4.3164	1.7699	1.7699	3.8268	3.8268
H9	3.4988	2.6004	4.0671	4.0671	2.1632	3.5038	1.0876	4.3164		3.8268	3.8268	1.7699	1.7699
H10	4.3533	3.1772	5.1329	4.8059	2.1522	1.0930	2.8370	1.7699	3.8268		1.7587	3.1946	2.6670
H11	4.3533	3.1772	4.8059	5.1329	2.1522	1.0930	2.8370	1.7699	3.8268	1.7587		2.6670	3.1946
H12	4.3533	3.1772	4.8059	5.1329	2.1522	2.8370	1.0930	3.8268	1.7699	3.1946	2.6670		1.7587
H13	4.3533	3.1772	5.1329	4.8059	2.1522	2.8370	1.0930	3.8268	1.7699	2.6670	3.1946	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.542
C2	C1	H4	121.542	C2	C5	C6	121.745
C2	C5	C7	121.745	H3	C1	H4	116.917
C5	C6	H8	111.655	C5	C6	H10	110.446
C5	C6	H11	110.446	C5	C7	H9	111.655
C5	C7	H12	110.446	C5	C7	H13	110.446
C6	C5	C7	116.509	H8	C6	H10	108.513
H8	C6	H11	108.513	H9	C7	H12	108.513
H9	C7	H13	108.513	H10	C6	H11	107.129
H12	C7	H13	107.129

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

using model chemistry: B3LYP/aug-cc-pVTZ

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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