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	hartrees
Energy at 0K	-191.345825
Energy at 298.15K	-191.349590
HF Energy	-190.760773
Nuclear repulsion energy	102.978061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3099	6.87
2	A'	3252	3052	1.11
3	A'	3211	3013	3.73
4	A'	3003	2818	79.72
5	A'	1875	1760	154.08
6	A'	1740	1633	2.48
7	A'	1506	1413	9.05
8	A'	1441	1352	4.17
9	A'	1335	1252	2.70
10	A'	1215	1140	30.32
11	A'	953	894	18.39
12	A'	586	549	6.23
13	A'	327	307	10.98
14	A"	1044	980	5.23
15	A"	1029	966	21.84
16	A"	986	925	35.33
17	A"	610	572	10.23
18	A"	161	151	5.49

Atom	x (Å)	y (Å)
C1	-0.133	-0.751
C2	0.000	0.703
C3	1.206	1.295
O4	-1.217	-1.311
H5	0.779	-1.361
H6	-0.916	1.285
H7	1.308	2.374
H8	2.122	0.709

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4601	2.4451	1.2199	1.0970	2.1810	3.4412	2.6861
C2	1.4601		1.3436	2.3534	2.2059	1.0849	2.1220	2.1216
C3	2.4451	1.3436		3.5585	2.6897	2.1221	1.0841	1.0866
O4	1.2199	2.3534	3.5585		1.9958	2.6137	4.4673	3.9020
H5	1.0970	2.2059	2.6897	1.9958		3.1417	3.7721	2.4673
H6	2.1810	1.0849	2.1221	2.6137	3.1417		2.4762	3.0915
H7	3.4412	2.1220	1.0841	4.4673	3.7721	2.4762		1.8532
H8	2.6861	2.1216	1.0866	3.9020	2.4673	3.0915	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.352	C1	C2	H6	117.195
C2	C1	O4	122.589	C2	C1	H5	118.549
C2	C3	H7	121.501	C2	C3	H8	121.262
C3	C2	H6	121.453	O4	C1	H5	118.862
H7	C3	H8	117.237

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)