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	hartrees
Energy at 0K	-228.996589
Energy at 298.15K	-229.001473
Nuclear repulsion energy	118.647867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3502	48.27
2	A'	2872	2857	61.36
3	A'	2824	2809	80.27
4	A'	1731	1721	117.06
5	A'	1442	1434	32.66
6	A'	1406	1398	58.32
7	A'	1355	1347	22.10
8	A'	1266	1259	34.40
9	A'	1085	1079	66.82
10	A'	831	826	47.12
11	A'	744	739	5.36
12	A'	287	285	22.58
13	A"	2875	2859	30.31
14	A"	1200	1194	2.57
15	A"	1069	1063	0.15
16	A"	694	690	0.31
17	A"	425	423	63.34
18	A"	217	216	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.940	0.000
C2	0.934	-0.259	0.000
O3	-1.355	0.557	0.000
O4	0.504	-1.401	0.000
H5	-1.334	-0.425	0.000
H6	0.254	1.564	0.886
H7	0.254	1.564	-0.886
H8	2.030	-0.038	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5201	1.4084	2.3944	1.9084	1.1130	1.1130	2.2534
C2	1.5201		2.4306	1.2203	2.2741	2.1376	2.1376	1.1181
O3	1.4084	2.4306		2.6997	0.9821	2.0951	2.0951	3.4374
O4	2.3944	1.2203	2.6997		2.0805	3.1040	3.1040	2.0466
H5	1.9084	2.2741	0.9821	2.0805		2.6946	2.6946	3.3862
H6	1.1130	2.1376	2.0951	3.1040	2.6946		1.7725	2.5502
H7	1.1130	2.1376	2.0951	3.1040	2.6946	1.7725		2.5502
H8	2.2534	1.1181	3.4374	2.0466	3.3862	2.5502	2.5502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.415	C1	C2	H8	116.508
C1	O3	H5	104.529	C2	C1	O3	112.138
C2	C1	H6	107.545	C2	C1	H7	107.545
O3	C1	H6	111.851	O3	C1	H7	111.851
O4	C2	H8	122.077	H6	C1	H7	105.553

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.118
2	C	0.126
3	O	-0.363
4	O	-0.212
5	H	0.273
6	H	0.108
7	H	0.108
8	H	0.079

	x	y	z	Total
	1.712	1.180	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	4.996	0.099	0.000
y	0.099	5.273	0.000
z	0.000	0.000	3.207

<r²>	73.581
(<r²>)^1/2	8.578

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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