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	hartrees
Energy at 0K	-155.459013
Energy at 298.15K	-155.463963
HF Energy	-154.911484
Nuclear repulsion energy	101.557548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3048	15.21
2	A'	3189	3031	1.39
3	A'	3183	3026	2.08
4	A'	3085	2932	30.60
5	A'	2057	1955	13.82
6	A'	1504	1430	2.47
7	A'	1473	1400	5.04
8	A'	1406	1336	2.58
9	A'	1358	1291	6.73
10	A'	1156	1099	0.16
11	A'	1090	1036	2.68
12	A'	891	847	4.21
13	A'	853	811	48.92
14	A'	560	532	5.70
15	A'	204	194	0.92
16	A"	3282	3120	1.51
17	A"	3171	3014	15.75
18	A"	1483	1409	5.66
19	A"	1056	1004	0.41
20	A"	1015	965	0.16
21	A"	890	846	16.24
22	A"	530	504	5.35
23	A"	333	317	4.91
24	A"	170	161	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.705	1.836	0.000
C2	0.000	0.716	0.000
C3	0.698	-0.408	0.000
C4	0.080	-1.786	0.000
H5	-1.005	2.314	0.938
H6	-1.005	2.314	-0.938
H7	1.793	-0.336	0.000
H8	-1.018	-1.725	0.000
H9	0.399	-2.356	-0.889
H10	0.399	-2.356	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3231	2.6464	3.7064	1.0946	1.0946	3.3106	3.5746	4.4250	4.4250
C2	1.3231		1.3234	2.5040	2.1077	2.1077	2.0794	2.6449	3.2230	3.2230
C3	2.6464	1.3234		1.5101	3.3450	3.3450	1.0980	2.1623	2.1615	2.1615
C4	3.7064	2.5040	1.5101		4.3440	4.3440	2.2442	1.0996	1.1027	1.1027
H5	1.0946	2.1077	3.3450	4.3440		1.8757	3.9667	4.1465	5.2074	4.8768
H6	1.0946	2.1077	3.3450	4.3440	1.8757		3.9667	4.1465	4.8768	5.2074
H7	3.3106	2.0794	1.0980	2.2442	3.9667	3.9667		3.1351	2.6099	2.6099
H8	3.5746	2.6449	2.1623	1.0996	4.1465	4.1465	3.1351		1.7876	1.7876
H9	4.4250	3.2230	2.1615	1.1027	5.2074	4.8768	2.6099	1.7876		1.7774
H10	4.4250	3.2230	2.1615	1.1027	4.8768	5.2074	2.6099	1.7876	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.609	C2	C1	H5	121.042
C2	C1	H6	121.042	C2	C3	C4	124.061
C2	C3	H7	118.059	C3	C4	H8	110.928
C3	C4	H9	110.680	C3	C4	H10	110.680
C4	C3	H7	117.880	H5	C1	H6	117.915
H8	C4	H9	108.519	H8	C4	H10	108.519
H9	C4	H10	107.405

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

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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