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	hartrees
Energy at 0K	-154.402294
Energy at 298.15K	-154.407248
HF Energy	-154.039127
Nuclear repulsion energy	101.668608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3033	17.42
2	A'	3165	3022	2.34
3	A'	3161	3018	3.21
4	A'	3080	2941	21.49
5	A'	2037	1945	12.17
6	A'	1602	1529	3.28
7	A'	1558	1488	1.73
8	A'	1489	1421	4.12
9	A'	1422	1357	2.80
10	A'	1170	1117	1.07
11	A'	1129	1078	5.20
12	A'	940	898	63.83
13	A'	873	833	2.32
14	A'	571	545	5.75
15	A'	197	188	1.36
16	A"	3238	3092	5.01
17	A"	3143	3001	18.96
18	A"	1590	1518	6.36
19	A"	1132	1080	0.02
20	A"	1106	1056	0.34
21	A"	947	904	20.76
22	A"	557	532	7.31
23	A"	296	282	5.67
24	A"	149	142	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.700	1.834	0.000
C2	0.000	0.719	0.000
C3	0.696	-0.399	0.000
C4	0.079	-1.796	0.000
H5	-1.005	2.320	0.924
H6	-1.005	2.320	-0.924
H7	1.785	-0.350	0.000
H8	-1.013	-1.726	0.000
H9	0.396	-2.355	-0.888
H10	0.396	-2.355	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3170	2.6333	3.7128	1.0870	1.0870	3.3083	3.5736	4.4203	4.4203
C2	1.3170		1.3163	2.5160	2.1037	2.1037	2.0802	2.6461	3.2238	3.2238
C3	2.6333	1.3163		1.5279	3.3368	3.3368	1.0895	2.1640	2.1695	2.1695
C4	3.7128	2.5160	1.5279		4.3550	4.3550	2.2362	1.0941	1.0960	1.0960
H5	1.0870	2.1037	3.3368	4.3550		1.8472	3.9701	4.1494	5.2053	4.8801
H6	1.0870	2.1037	3.3368	4.3550	1.8472		3.9701	4.1494	4.8801	5.2053
H7	3.3083	2.0802	1.0895	2.2362	3.9701	3.9701		3.1175	2.5956	2.5956
H8	3.5736	2.6461	2.1640	1.0941	4.1494	4.1494	3.1175		1.7801	1.7801
H9	4.4203	3.2238	2.1695	1.0960	5.2053	4.8801	2.5956	1.7801		1.7756
H10	4.4203	3.2238	2.1695	1.0960	4.8801	5.2053	2.5956	1.7801	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.807	C2	C1	H5	121.821
C2	C1	H6	121.821	C2	C3	C4	124.242
C2	C3	H7	119.382	C3	C4	H8	110.145
C3	C4	H9	110.471	C3	C4	H10	110.471
C4	C3	H7	116.375	H5	C1	H6	116.358
H8	C4	H9	108.745	H8	C4	H10	108.745
H9	C4	H10	108.206

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH2CCHCH3 (1,2-Butadiene)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)