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	hartrees
Energy at 0K	-228.904932
Energy at 298.15K	-228.909726
Nuclear repulsion energy	116.935529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3322	14.88
2	A'	2925	2903	101.53
3	A'	2904	2882	17.96
4	A'	1633	1620	81.50
5	A'	1476	1464	15.70
6	A'	1396	1385	62.81
7	A'	1369	1358	32.58
8	A'	1259	1249	54.08
9	A'	1027	1019	42.85
10	A'	836	829	62.07
11	A'	727	722	6.07
12	A'	284	282	23.60
13	A"	2929	2906	29.84
14	A"	1191	1182	7.44
15	A"	1074	1065	0.02
16	A"	727	721	0.01
17	A"	393	390	112.20
18	A"	185	184	14.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.951	0.000
C2	0.955	-0.229	0.000
O3	-1.386	0.531	0.000
O4	0.533	-1.409	0.000
H5	-1.381	-0.469	0.000
H6	0.217	1.580	0.889
H7	0.217	1.580	-0.889
H8	2.042	0.000	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5182	1.4485	2.4193	1.9806	1.1108	1.1108	2.2527
C2	1.5182		2.4614	1.2526	2.3483	2.1472	2.1472	1.1111
O3	1.4485	2.4614		2.7289	0.9995	2.1122	2.1122	3.4692
O4	2.4193	1.2526	2.7289		2.1329	3.1347	3.1347	2.0642
H5	1.9806	2.3483	0.9995	2.1329		2.7462	2.7462	3.4552
H6	1.1108	2.1472	2.1122	3.1347	2.7462		1.7785	2.5731
H7	1.1108	2.1472	2.1122	3.1347	2.7462	1.7785		2.5731
H8	2.2527	1.1111	3.4692	2.0642	3.4552	2.5731	2.5731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.360	C1	C2	H8	117.068
C1	O3	H5	106.570	C2	C1	O3	112.114
C2	C1	H6	108.532	C2	C1	H7	108.532
O3	C1	H6	110.545	O3	C1	H7	110.545
O4	C2	H8	121.572	H6	C1	H7	106.375

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

using model chemistry: BLYP/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	-0.045
2	C	0.177
3	O	-0.563
4	O	-0.350
5	H	0.353
6	H	0.156
7	H	0.156
8	H	0.116

	x	y	z	Total
	2.187	1.331	0.000	2.561
CHELPG
AIM
ESP

	x	y	z
x	4.709	0.233	0.000
y	0.233	5.180	0.000
z	0.000	0.000	2.584

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-31G

States and conformations

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