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	hartrees
Energy at 0K	-191.510126
Energy at 298.15K
HF Energy	-190.779847
Nuclear repulsion energy	102.651433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3276	3276
2	A'	3223	3223
3	A'	3177	3177
4	A'	2918	2918
5	A'	1743	1743
6	A'	1655	1655
7	A'	1458	1458
8	A'	1395	1395
9	A'	1294	1294
10	A'	1171	1171
11	A'	918	918
12	A'	562	562
13	A'	311	311
14	A"	1038	1038
15	A"	1022	1022
16	A"	980	980
17	A"	612	612
18	A"	167	167

Atom	x (Å)	y (Å)
C1	-0.154	-0.745
C2	0.000	0.727
C3	1.223	1.281
O4	-1.225	-1.325
H5	0.808	-1.304
H6	-0.912	1.316
H7	1.375	2.354
H8	2.114	0.658

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4794	2.4489	1.2188	1.1126	2.1960	3.4553	2.6663
C2	1.4794		1.3427	2.3898	2.1854	1.0859	2.1305	2.1151
C3	2.4489	1.3427		3.5756	2.6174	2.1353	1.0840	1.0871
O4	1.2188	2.3898	3.5756		2.0339	2.6598	4.5053	3.8837
H5	1.1126	2.1854	2.6174	2.0339		3.1342	3.7013	2.3563
H6	2.1960	1.0859	2.1353	2.6598	3.1342		2.5115	3.0968
H7	3.4553	2.1305	1.0840	4.5053	3.7013	2.5115		1.8501
H8	2.6663	2.1151	1.0871	3.8837	2.3563	3.0968	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.323	C1	C2	H6	116.920
C2	C1	O4	124.391	C2	C1	H5	114.202
C2	C3	H7	122.431	C2	C3	H8	120.677
C3	C2	H6	122.757	O4	C1	H5	121.407
H7	C3	H8	116.892

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP4/6-31G(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 CH2CHCHO (Acrolein)

using model chemistry: MP4/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)