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	hartrees
Energy at 0K	-228.973020
Energy at 298.15K	-228.977844
HF Energy	-228.973020
Nuclear repulsion energy	118.324214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3416	43.27
2	A'	2888	2864	74.53
3	A'	2854	2830	73.08
4	A'	1729	1715	116.27
5	A'	1470	1458	23.33
6	A'	1424	1412	80.83
7	A'	1366	1355	20.91
8	A'	1275	1265	37.75
9	A'	1087	1078	66.87
10	A'	836	829	49.10
11	A'	743	737	5.03
12	A'	291	288	22.67
13	A"	2889	2866	37.34
14	A"	1205	1196	3.97
15	A"	1073	1064	0.07
16	A"	700	694	0.46
17	A"	412	408	77.43
18	A"	190	188	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.938	0.000
C2	-0.939	0.281	0.000
O3	1.369	-0.599	0.000
O4	-0.520	1.425	0.000
H5	1.390	0.380	0.000
H6	-0.254	-1.553	0.889
H7	-0.254	-1.553	-0.889
H8	-2.037	0.056	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5384	1.4102	2.4196	1.9149	1.1101	1.1101	2.2665
C2	1.5384		2.4697	1.2185	2.3305	2.1495	2.1495	1.1207
O3	1.4102	2.4697		2.7687	0.9788	2.0819	2.0819	3.4681
O4	2.4196	1.2185	2.7687		2.1772	3.1190	3.1190	2.0432
H5	1.9149	2.3305	0.9788	2.1772		2.6881	2.6881	3.4416
H6	1.1101	2.1495	2.0819	3.1190	2.6881		1.7772	2.5604
H7	1.1101	2.1495	2.0819	3.1190	2.6881	1.7772		2.5604
H8	2.2665	1.1207	3.4681	2.0432	3.4416	2.5604	2.5604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.295	C1	C2	H8	116.044
C1	O3	H5	105.119	C2	C1	O3	113.702
C2	C1	H6	107.394	C2	C1	H7	107.394
O3	C1	H6	110.825	O3	C1	H7	110.825
O4	C2	H8	121.661	H6	C1	H7	106.349

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	-0.053
2	C	0.210
3	O	-0.578
4	O	-0.360
5	H	0.384
6	H	0.144
7	H	0.144
8	H	0.108

	x	y	z	Total
	-1.861	-1.155	0.000	2.191
CHELPG
AIM
ESP

	x	y	z
x	4.778	0.174	0.000
y	0.174	5.109	0.000
z	0.000	0.000	2.847

<r²>	73.917
(<r²>)^1/2	8.598

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)