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	hartrees
Energy at 0K	-45.647484
Energy at 298.15K	-45.652282
Nuclear repulsion energy	66.702937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3567	43.99
2	A'	2976	2885	76.13
3	A'	2933	2843	76.22
4	A'	1764	1710	152.74
5	A'	1491	1445	18.25
6	A'	1447	1403	73.99
7	A'	1387	1345	24.07
8	A'	1292	1253	48.23
9	A'	1121	1086	79.32
10	A'	850	824	47.41
11	A'	749	726	10.32
12	A'	285	276	23.54
13	A"	2994	2902	39.22
14	A"	1237	1199	4.12
15	A"	1102	1068	0.34
16	A"	718	696	0.33
17	A"	376	365	99.25
18	A"	172	166	11.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.943	0.000
C2	0.937	-0.259	0.000
O3	-1.360	0.559	0.000
O4	0.514	-1.404	0.000
H5	-1.364	-0.418	0.000
H6	0.241	1.558	0.886
H7	0.241	1.558	-0.886
H8	2.028	-0.043	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5240	1.4138	2.4029	1.9270	1.1052	1.1052	2.2552
C2	1.5240		2.4387	1.2210	2.3072	2.1377	2.1377	1.1119
O3	1.4138	2.4387		2.7141	0.9762	2.0856	2.0856	3.4416
O4	2.4029	1.2210	2.7141		2.1220	3.1038	3.1038	2.0356
H5	1.9270	2.3072	0.9762	2.1220		2.6958	2.6958	3.4132
H6	1.1052	2.1377	2.0856	3.1038	2.6958		1.7720	2.5576
H7	1.1052	2.1377	2.0856	3.1038	2.6958	1.7720		2.5576
H8	2.2552	1.1119	3.4416	2.0356	3.4132	2.5576	2.5576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.782	C1	C2	H8	116.776
C1	O3	H5	106.018	C2	C1	O3	112.167
C2	C1	H6	107.727	C2	C1	H7	107.727
O3	C1	H6	111.191	O3	C1	H7	111.191
O4	C2	H8	121.442	H6	C1	H7	106.584

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

using model chemistry: B3LYP/CEP-121G*

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	-0.099
2	C	0.063
3	O	-0.540
4	O	-0.287
5	H	0.413
6	H	0.164
7	H	0.164
8	H	0.123

	x	y	z	Total
	2.060	1.354	0.000	2.465
CHELPG
AIM
ESP

	x	y	z
x	4.892	0.264	0.000
y	0.264	5.300	0.000
z	0.000	0.000	3.246

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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