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	hartrees
Energy at 0K	-155.566154
Energy at 298.15K	-155.571188
HF Energy	-154.919508
Nuclear repulsion energy	102.757466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3034	9.58
2	A'	3213	3020	1.31
3	A'	3208	3015	0.65
4	A'	3111	2924	20.21
5	A'	2088	1962	14.55
6	A'	1541	1449	3.25
7	A'	1494	1404	4.19
8	A'	1432	1346	3.04
9	A'	1378	1295	5.44
10	A'	1170	1099	0.18
11	A'	1107	1040	3.20
12	A'	900	846	4.40
13	A'	875	823	46.28
14	A'	578	543	6.05
15	A'	210	198	0.75
16	A"	3297	3099	0.54
17	A"	3191	2999	11.04
18	A"	1528	1436	5.37
19	A"	1078	1014	0.14
20	A"	1034	972	0.13
21	A"	913	858	14.45
22	A"	545	513	4.58
23	A"	353	332	5.00
24	A"	176	166	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.702	1.810	0.000
C2	0.000	0.711	0.000
C3	0.690	-0.396	0.000
C4	0.084	-1.769	0.000
H5	-1.006	2.284	0.924
H6	-1.006	2.284	-0.924
H7	1.773	-0.331	0.000
H8	-1.002	-1.714	0.000
H9	0.404	-2.329	-0.879
H10	0.404	-2.329	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3044	2.6085	3.6646	1.0822	1.0822	3.2725	3.5368	4.3737	4.3737
C2	1.3044		1.3041	2.4812	2.0835	2.0835	2.0564	2.6232	3.1900	3.1900
C3	2.6085	1.3041		1.5003	3.3033	3.3033	1.0856	2.1438	2.1426	2.1426
C4	3.6646	2.4812	1.5003		4.2973	4.2973	2.2181	1.0874	1.0902	1.0902
H5	1.0822	2.0835	3.3033	4.2973		1.8488	3.9262	4.1027	5.1495	4.8235
H6	1.0822	2.0835	3.3033	4.2973	1.8488		3.9262	4.1027	4.8235	5.1495
H7	3.2725	2.0564	1.0856	2.2181	3.9262	3.9262		3.1003	2.5771	2.5771
H8	3.5368	2.6232	2.1438	1.0874	4.1027	4.1027	3.1003		1.7682	1.7682
H9	4.3737	3.1900	2.1426	1.0902	5.1495	4.8235	2.5771	1.7682		1.7582
H10	4.3737	3.1900	2.1426	1.0902	4.8235	5.1495	2.5771	1.7682	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.377	C2	C1	H5	121.334
C2	C1	H6	121.334	C2	C3	C4	124.290
C2	C3	H7	118.469	C3	C4	H8	110.875
C3	C4	H9	110.608	C3	C4	H10	110.608
C4	C3	H7	117.240	H5	C1	H6	117.332
H8	C4	H9	108.580	H8	C4	H10	108.580
H9	C4	H10	107.488

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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