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	hartrees
Energy at 0K	-191.474138
Energy at 298.15K
HF Energy	-190.808753
Nuclear repulsion energy	102.434192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3237	3237
2	A'	3183	3183
3	A'	3139	3139
4	A'	2905	2905
5	A'	1763	1763
6	A'	1655	1655
7	A'	1455	1455
8	A'	1392	1392
9	A'	1287	1287
10	A'	1167	1167
11	A'	915	915
12	A'	566	566
13	A'	314	314
14	A"	1015	1015
15	A"	994	994
16	A"	937	937
17	A"	590	590
18	A"	156	156

Atom	x (Å)	y (Å)
C1	-0.152	-0.754
C2	0.000	0.724
C3	1.223	1.291
O4	-1.225	-1.326
H5	0.809	-1.319
H6	-0.919	1.310
H7	1.360	2.370
H8	2.124	0.676

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4861	2.4646	1.2159	1.1146	2.2019	3.4709	2.6878
C2	1.4861		1.3481	2.3881	2.1976	1.0896	2.1352	2.1242
C3	2.4646	1.3481		3.5836	2.6431	2.1419	1.0875	1.0907
O4	1.2159	2.3881	3.5836		2.0340	2.6534	4.5103	3.9015
H5	1.1146	2.1976	2.6431	2.0340		3.1460	3.7303	2.3896
H6	2.2019	1.0896	2.1419	2.6534	3.1460		2.5136	3.1078
H7	3.4709	2.1352	1.0875	4.5103	3.7303	2.5136		1.8580
H8	2.6878	2.1242	1.0907	3.9015	2.3896	3.1078	1.8580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.745	C1	C2	H6	116.651
C2	C1	O4	123.909	C2	C1	H5	114.593
C2	C3	H7	122.130	C2	C3	H8	120.792
C3	C2	H6	122.604	O4	C1	H5	121.499
H7	C3	H8	117.079

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)/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 CH2CHCHO (Acrolein)

using model chemistry: QCISD(T)/6-311G**

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)