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	hartrees
Energy at 0K	-228.871171
Energy at 298.15K	-228.876059
Nuclear repulsion energy	118.412688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3419	30.29
2	A'	3045	2916	90.31
3	A'	3015	2888	6.19
4	A'	1729	1656	94.85
5	A'	1518	1454	17.25
6	A'	1438	1377	49.79
7	A'	1416	1356	32.90
8	A'	1303	1248	68.14
9	A'	1102	1055	58.79
10	A'	890	852	61.80
11	A'	759	727	9.28
12	A'	294	281	25.51
13	A"	3047	2918	22.65
14	A"	1242	1189	6.74
15	A"	1118	1071	0.05
16	A"	760	728	0.14
17	A"	396	380	138.83
18	A"	189	181	16.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.942	0.000
C2	0.943	-0.228	0.000
O3	-1.363	0.523	0.000
O4	0.523	-1.392	0.000
H5	-1.381	-0.460	0.000
H6	0.211	1.566	0.883
H7	0.211	1.566	-0.883
H8	2.021	-0.007	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5020	1.4259	2.3914	1.9677	1.1013	1.1013	2.2325
C2	1.5020		2.4248	1.2374	2.3352	2.1283	2.1283	1.1006
O3	1.4259	2.4248		2.6879	0.9834	2.0844	2.0844	3.4252
O4	2.3914	1.2374	2.6879		2.1199	3.1021	3.1021	2.0398
H5	1.9677	2.3352	0.9834	2.1199		2.7236	2.7236	3.4319
H6	1.1013	2.1283	2.0844	3.1021	2.7236		1.7651	2.5548
H7	1.1013	2.1283	2.0844	3.1021	2.7236	1.7651		2.5548
H8	2.2325	1.1006	3.4252	2.0398	3.4319	2.5548	2.5548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.314	C1	C2	H8	117.308
C1	O3	H5	108.113	C2	C1	O3	111.802
C2	C1	H6	108.703	C2	C1	H7	108.703
O3	C1	H6	110.474	O3	C1	H7	110.474
O4	C2	H8	121.378	H6	C1	H7	106.519

All results from a given calculation for CHOCH₂OH (hydroxy acetaldehyde)

using model chemistry: B3PW91/6-31G

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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Number	Element	Mulliken
1	C	-0.109
2	C	0.177
3	O	-0.624
4	O	-0.394
5	H	0.392
6	H	0.198
7	H	0.198
8	H	0.162

	x	y	z	Total
	2.363	1.449	0.000	2.772
CHELPG
AIM
ESP

	x	y	z
x	4.299	0.314	0.000
y	0.314	4.904	0.000
z	0.000	0.000	2.525

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHOCH2OH (hydroxy acetaldehyde)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CHOCH₂OH (hydroxy acetaldehyde)