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	hartrees
Energy at 0K	-228.982513
Energy at 298.15K	-228.987348
Nuclear repulsion energy	118.380297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3484	45.71
2	A'	2882	2860	68.57
3	A'	2845	2823	74.38
4	A'	1727	1714	116.83
5	A'	1455	1443	24.27
6	A'	1409	1398	69.26
7	A'	1359	1348	25.31
8	A'	1266	1257	37.21
9	A'	1085	1077	70.40
10	A'	834	827	49.73
11	A'	742	736	4.91
12	A'	288	286	23.02
13	A"	2886	2864	35.44
14	A"	1202	1193	3.92
15	A"	1069	1061	0.10
16	A"	697	691	0.38
17	A"	413	410	75.10
18	A"	194	193	5.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.942	0.000
C2	0.937	-0.255	0.000
O3	-1.358	0.555	0.000
O4	0.504	-1.404	0.000
H5	-1.333	-0.430	0.000
H6	0.253	1.566	0.887
H7	0.253	1.566	-0.887
H8	2.034	-0.038	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5208	1.4120	2.3993	1.9130	1.1133	1.1133	2.2577
C2	1.5208		2.4344	1.2273	2.2767	2.1382	2.1382	1.1180
O3	1.4120	2.4344		2.7027	0.9861	2.0984	2.0984	3.4435
O4	2.3993	1.2273	2.7027		2.0785	3.1093	3.1093	2.0510
H5	1.9130	2.2767	0.9861	2.0785		2.6993	2.6993	3.3894
H6	1.1133	2.1382	2.0984	3.1093	2.6993		1.7732	2.5553
H7	1.1133	2.1382	2.0984	3.1093	2.6993	1.7732		2.5553
H8	2.2577	1.1180	3.4435	2.0510	3.3894	2.5553	2.5553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.266	C1	C2	H8	116.829
C1	O3	H5	104.419	C2	C1	O3	112.159
C2	C1	H6	107.524	C2	C1	H7	107.524
O3	C1	H6	111.852	O3	C1	H7	111.852
O4	C2	H8	121.905	H6	C1	H7	105.570

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	0.038
2	C	0.253
3	O	-0.505
4	O	-0.371
5	H	0.302
6	H	0.106
7	H	0.106
8	H	0.070

	x	y	z	Total
	1.835	1.179	0.000	2.181
CHELPG
AIM
ESP

	x	y	z
x	4.817	0.174	0.000
y	0.174	5.142	0.000
z	0.000	0.000	2.886

<r²>	73.847
(<r²>)^1/2	8.593

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)