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	hartrees
Energy at 0K	-230.198157
Energy at 298.15K	-230.203870
HF Energy	-229.727592
Nuclear repulsion energy	149.526955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3070	11.59
2	A'	3138	3029	45.41
3	A'	3121	3013	1.98
4	A'	3016	2912	22.57
5	A'	2972	2869	100.04
6	A'	1675	1617	59.04
7	A'	1571	1517	71.78
8	A'	1532	1478	8.30
9	A'	1465	1414	9.43
10	A'	1412	1363	3.35
11	A'	1339	1292	1.51
12	A'	1302	1257	0.20
13	A'	1180	1139	33.33
14	A'	1089	1052	19.59
15	A'	957	924	19.37
16	A'	522	504	9.56
17	A'	456	440	2.52
18	A'	202	195	7.08
19	A"	3105	2997	24.77
20	A"	1518	1465	11.37
21	A"	1097	1059	0.52
22	A"	1001	966	51.31
23	A"	966	932	4.63
24	A"	757	730	0.04
25	A"	279	269	12.30
26	A"	187	180	0.55
27	A"	124	119	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	2.436	-0.495	0.000
C2	0.922	-0.683	0.000
C3	0.000	0.334	0.000
C4	-1.465	0.044	0.000
O5	-2.369	0.941	0.000
H6	-1.738	-1.035	0.000
H7	0.303	1.387	0.000
H8	0.553	-1.720	0.000
H9	2.702	0.576	0.000
H10	2.888	-0.969	0.891
H11	2.888	-0.969	-0.891

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5254	2.5732	3.9380	5.0151	4.2088	2.8446	2.2464	1.1034	1.1056	1.1056
C2	1.5254		1.3729	2.4954	3.6701	2.6834	2.1607	1.1011	2.1797	2.1769	2.1769
C3	2.5732	1.3729		1.4935	2.4456	2.2126	1.0958	2.1276	2.7124	3.2909	3.2909
C4	3.9380	2.4954	1.4935		1.2737	1.1130	2.2206	2.6806	4.2005	4.5570	4.5570
O5	5.0151	3.6701	2.4456	1.2737		2.0745	2.7093	3.9525	5.0839	5.6635	5.6635
H6	4.2088	2.6834	2.2126	1.1130	2.0745		3.1676	2.3914	4.7229	4.7113	4.7113
H7	2.8446	2.1607	1.0958	2.2206	2.7093	3.1676		3.1176	2.5320	3.6089	3.6089
H8	2.2464	1.1011	2.1276	2.6806	3.9525	2.3914	3.1176		3.1447	2.6094	2.6094
H9	1.1034	2.1797	2.7124	4.2005	5.0839	4.7229	2.5320	3.1447		1.7928	1.7928
H10	1.1056	2.1769	3.2909	4.5570	5.6635	4.7113	3.6089	2.6094	1.7928		1.7818
H11	1.1056	2.1769	3.2909	4.5570	5.6635	4.7113	3.6089	2.6094	1.7928	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.122	C1	C2	H8	116.658
C2	C1	H9	111.011	C2	C1	H10	110.656
C2	C1	H11	110.656	C2	C3	C4	120.992
C2	C3	H7	121.742	C3	C2	H8	118.220
C3	C4	O5	124.014	C3	C4	H6	115.404
C4	C3	H7	117.266	O5	C4	H6	120.581
H9	C1	H10	108.510	H9	C1	H11	108.510
H10	C1	H11	107.384

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: MP2/SDD

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 CHOCHCHCH3 (2-Butenal)

using model chemistry: MP2/SDD

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)