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	hartrees
Energy at 0K	-230.576045
Energy at 298.15K	-230.581848
HF Energy	-229.850211
Nuclear repulsion energy	152.737839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3049	5.02
2	A'	3182	3024	20.60
3	A'	3162	3005	4.47
4	A'	3073	2921	12.73
5	A'	2941	2795	108.54
6	A'	1762	1674	184.76
7	A'	1709	1624	7.46
8	A'	1525	1450	17.76
9	A'	1449	1377	5.48
10	A'	1436	1365	1.99
11	A'	1343	1277	3.26
12	A'	1295	1231	0.98
13	A'	1183	1124	43.67
14	A'	1117	1061	20.07
15	A'	960	913	20.84
16	A'	545	518	8.51
17	A'	463	440	2.39
18	A'	207	197	6.06
19	A"	3147	2991	11.42
20	A"	1516	1441	11.37
21	A"	1083	1029	0.57
22	A"	1025	974	5.39
23	A"	996	946	42.67
24	A"	774	735	0.02
25	A"	289	275	8.58
26	A"	190	181	0.34
27	A"	125	119	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.386	-0.490	0.000
C2	0.901	-0.661	0.000
C3	0.000	0.338	0.000
C4	-1.445	0.053	0.000
O5	-2.312	0.908	0.000
H6	-1.710	-1.027	0.000
H7	0.297	1.385	0.000
H8	0.530	-1.688	0.000
H9	2.669	0.565	0.000
H10	2.830	-0.968	0.878
H11	2.830	-0.968	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4949	2.5254	3.8694	4.9017	4.1316	2.8071	2.2097	1.0914	1.0945	1.0945
C2	1.4949		1.3452	2.4525	3.5760	2.6370	2.1336	1.0922	2.1511	2.1414	2.1414
C3	2.5254	1.3452		1.4727	2.3815	2.1882	1.0887	2.0941	2.6783	3.2380	3.2380
C4	3.8694	2.4525	1.4727		1.2177	1.1126	2.1926	2.6331	4.1454	4.4821	4.4821
O5	4.9017	3.5760	2.3815	1.2177		2.0267	2.6521	3.8494	4.9927	5.5437	5.5437
H6	4.1316	2.6370	2.1882	1.1126	2.0267		3.1381	2.3357	4.6594	4.6246	4.6246
H7	2.8071	2.1336	1.0887	2.1926	2.6521	3.1381		3.0822	2.5098	3.5675	3.5675
H8	2.2097	1.0922	2.0941	2.6331	3.8494	2.3357	3.0822		3.1066	2.5650	2.5650
H9	1.0914	2.1511	2.6783	4.1454	4.9927	4.6594	2.5098	3.1066		1.7743	1.7743
H10	1.0945	2.1414	3.2380	4.4821	5.5437	4.6246	3.5675	2.5650	1.7743		1.7570
H11	1.0945	2.1414	3.2380	4.4821	5.5437	4.6246	3.5675	2.5650	1.7743	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.462	C1	C2	H8	116.467
C2	C1	H9	111.600	C2	C1	H10	110.634
C2	C1	H11	110.634	C2	C3	C4	120.923
C2	C3	H7	122.129	C3	C2	H8	118.071
C3	C4	O5	124.278	C3	C4	H6	114.930
C4	C3	H7	116.948	O5	C4	H6	120.792
H9	C1	H10	108.526	H9	C1	H11	108.526
H10	C1	H11	106.764

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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