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	hartrees
Energy at 0K	-228.836564
Energy at 298.15K	-228.841418
Nuclear repulsion energy	119.097838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3468	34.72
2	A'	2894	2864	66.93
3	A'	2843	2813	93.08
4	A'	1741	1723	141.34
5	A'	1441	1426	38.28
6	A'	1409	1394	67.79
7	A'	1348	1334	27.12
8	A'	1266	1253	38.41
9	A'	1108	1096	80.74
10	A'	848	840	49.87
11	A'	752	744	5.96
12	A'	291	288	24.80
13	A"	2901	2871	31.15
14	A"	1201	1189	4.64
15	A"	1062	1051	0.16
16	A"	684	677	0.09
17	A"	413	409	88.88
18	A"	199	197	8.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.935	0.000
C2	0.930	-0.254	0.000
O3	-1.348	0.553	0.000
O4	0.502	-1.394	0.000
H5	-1.338	-0.430	0.000
H6	0.250	1.558	0.886
H7	0.250	1.558	-0.886
H8	2.029	-0.042	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5090	1.4011	2.3822	1.9108	1.1123	1.1123	2.2516
C2	1.5090		2.4169	1.2183	2.2751	2.1289	2.1289	1.1187
O3	1.4011	2.4169		2.6857	0.9824	2.0856	2.0856	3.4289
O4	2.3822	1.2183	2.6857		2.0774	3.0930	3.0930	2.0394
H5	1.9108	2.2751	0.9824	2.0774		2.6941	2.6941	3.3890
H6	1.1123	2.1289	2.0856	3.0930	2.6941		1.7728	2.5520
H7	1.1123	2.1289	2.0856	3.0930	2.6941	1.7728		2.5520
H8	2.2516	1.1187	3.4289	2.0394	3.3890	2.5520	2.5520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.355	C1	C2	H8	117.160
C1	O3	H5	105.221	C2	C1	O3	112.248
C2	C1	H6	107.653	C2	C1	H7	107.653
O3	C1	H6	111.638	O3	C1	H7	111.638
O4	C2	H8	121.484	H6	C1	H7	105.673

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.232
2	C	0.030
3	O	-0.522
4	O	-0.263
5	H	0.378
6	H	0.220
7	H	0.220
8	H	0.169

	x	y	z	Total
	1.893	1.174	0.000	2.227
CHELPG
AIM
ESP

	x	y	z
x	4.993	0.165	0.000
y	0.165	5.332	0.000
z	0.000	0.000	3.067

<r²>	73.363
(<r²>)^1/2	8.565

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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