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	hartrees
Energy at 0K	-191.450176
Energy at 298.15K
HF Energy	-190.787388
Nuclear repulsion energy	101.803354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3235	3235
2	A'	3186	3186
3	A'	3131	3131
4	A'	2913	2913
5	A'	1724	1724
6	A'	1641	1641
7	A'	1440	1440
8	A'	1367	1367
9	A'	1280	1280
10	A'	1165	1165
11	A'	909	909
12	A'	560	560
13	A'	314	314
14	A"	1009	1009
15	A"	994	994
16	A"	958	958
17	A"	596	596
18	A"	156	156

Atom	x (Å)	y (Å)
C1	-0.156	-0.751
C2	0.000	0.730
C3	1.239	1.288
O4	-1.239	-1.330
H5	0.805	-1.326
H6	-0.918	1.331
H7	1.388	2.373
H8	2.137	0.656

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4891	2.4701	1.2276	1.1200	2.2162	3.4839	2.6897
C2	1.4891		1.3587	2.4039	2.2082	1.0965	2.1501	2.1379
C3	2.4701	1.3587		3.6043	2.6497	2.1571	1.0949	1.0978
O4	1.2276	2.4039	3.6043		2.0432	2.6800	4.5394	3.9159
H5	1.1200	2.2082	2.6497	2.0432		3.1662	3.7443	2.3877
H6	2.2162	1.0965	2.1571	2.6800	3.1662		2.5299	3.1279
H7	3.4839	2.1501	1.0949	4.5394	3.7443	2.5299		1.8731
H8	2.6897	2.1379	1.0978	3.9159	2.3877	3.1279	1.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.242	C1	C2	H6	117.177
C2	C1	O4	124.182	C2	C1	H5	114.898
C2	C3	H7	122.030	C2	C3	H8	120.621
C3	C2	H6	122.581	O4	C1	H5	120.920
H7	C3	H8	117.348

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)/daug-cc-pVDZ

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: QCISD(T)/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)