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	hartrees
Energy at 0K	-229.098799
Energy at 298.15K	-229.103649
Nuclear repulsion energy	119.486952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3679	3555	36.32
2	A'	2978	2878	65.04
3	A'	2928	2829	86.04
4	A'	1806	1745	150.33
5	A'	1494	1444	18.78
6	A'	1455	1406	76.18
7	A'	1401	1354	24.96
8	A'	1306	1262	51.39
9	A'	1133	1095	79.86
10	A'	862	833	50.52
11	A'	767	742	9.90
12	A'	297	287	24.03
13	A"	2987	2887	34.46
14	A"	1251	1209	3.06
15	A"	1111	1074	0.10
16	A"	726	701	0.24
17	A"	380	367	99.89
18	A"	178	172	14.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.932	0.000
C2	0.927	-0.258	0.000
O3	-1.347	0.555	0.000
O4	0.510	-1.390	0.000
H5	-1.365	-0.415	0.000
H6	0.241	1.549	0.881
H7	0.241	1.549	-0.881
H8	2.015	-0.044	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5090	1.3994	2.3782	1.9185	1.1019	1.1019	2.2393
C2	1.5090		2.4156	1.2068	2.2982	2.1240	2.1240	1.1088
O3	1.3994	2.4156		2.6897	0.9701	2.0706	2.0706	3.4156
O4	2.3782	1.2068	2.6897		2.1140	3.0801	3.0801	2.0196
H5	1.9185	2.2982	0.9701	2.1140		2.6858	2.6858	3.4011
H6	1.1019	2.1240	2.0706	3.0801	2.6858		1.7624	2.5418
H7	1.1019	2.1240	2.0706	3.0801	2.6858	1.7624		2.5418
H8	2.2393	1.1088	3.4156	2.0196	3.4011	2.5418	2.5418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.860	C1	C2	H8	116.780
C1	O3	H5	106.719	C2	C1	O3	112.262
C2	C1	H6	107.865	C2	C1	H7	107.865
O3	C1	H6	111.190	O3	C1	H7	111.190
O4	C2	H8	121.360	H6	C1	H7	106.199

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

using model chemistry: B3LYP/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	-0.192
2	C	0.056
3	O	-0.560
4	O	-0.291
5	H	0.392
6	H	0.213
7	H	0.213
8	H	0.170

	x	y	z	Total
	1.992	1.222	0.000	2.337
CHELPG
AIM
ESP

	x	y	z
x	4.630	0.250	0.000
y	0.250	5.032	0.000
z	0.000	0.000	2.965

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G*

States and conformations

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