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	hartrees
Energy at 0K	-155.403673
Energy at 298.15K	-155.408644
HF Energy	-154.898102
Nuclear repulsion energy	102.141866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3029	18.69
2	A'	3201	3018	2.48
3	A'	3198	3016	1.47
4	A'	3101	2924	25.99
5	A'	2075	1957	12.07
6	A'	1563	1474	3.40
7	A'	1522	1435	2.86
8	A'	1466	1382	2.99
9	A'	1405	1325	5.46
10	A'	1180	1113	0.18
11	A'	1126	1062	3.54
12	A'	906	855	4.15
13	A'	882	831	55.52
14	A'	573	540	5.22
15	A'	209	197	0.77
16	A"	3284	3097	3.33
17	A"	3177	2996	18.22
18	A"	1547	1459	5.87
19	A"	1098	1035	0.30
20	A"	1052	992	0.00
21	A"	915	863	17.19
22	A"	543	513	5.99
23	A"	336	317	4.85
24	A"	157	148	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.692	1.833	0.000
C2	0.000	0.714	0.000
C3	0.689	-0.407	0.000
C4	0.076	-1.783	0.000
H5	-0.993	2.315	0.926
H6	-0.993	2.315	-0.926
H7	1.778	-0.352	0.000
H8	-1.015	-1.720	0.000
H9	0.392	-2.348	-0.883
H10	0.392	-2.348	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3154	2.6308	3.6965	1.0872	1.0872	3.2977	3.5674	4.4080	4.4080
C2	1.3154		1.3153	2.4981	2.0999	2.0999	2.0734	2.6368	3.2104	3.2104
C3	2.6308	1.3153		1.5066	3.3312	3.3312	1.0909	2.1507	2.1529	2.1529
C4	3.6965	2.4981	1.5066		4.3358	4.3358	2.2237	1.0923	1.0950	1.0950
H5	1.0872	2.0999	3.3312	4.3358		1.8528	3.9567	4.1404	5.1902	4.8646
H6	1.0872	2.0999	3.3312	4.3358	1.8528		3.9567	4.1404	4.8646	5.1902
H7	3.2977	2.0734	1.0909	2.2237	3.9567	3.9567		3.1097	2.5851	2.5851
H8	3.5674	2.6368	2.1507	1.0923	4.1404	4.1404	3.1097		1.7758	1.7758
H9	4.4080	3.2104	2.1529	1.0950	5.1902	4.8646	2.5851	1.7758		1.7669
H10	4.4080	3.2104	2.1529	1.0950	4.8646	5.1902	2.5851	1.7758	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.852	C2	C1	H5	121.563
C2	C1	H6	121.563	C2	C3	C4	124.429
C2	C3	H7	118.713	C3	C4	H8	110.684
C3	C4	H9	110.698	C3	C4	H10	110.698
C4	C3	H7	116.858	H5	C1	H6	116.874
H8	C4	H9	108.549	H8	C4	H10	108.549
H9	C4	H10	107.567

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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