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	hartrees
Energy at 0K	-229.142291
Energy at 298.15K	-229.147215
Nuclear repulsion energy	119.552820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3703	3583	63.89
2	A'	2976	2879	62.15
3	A'	2925	2830	63.68
4	A'	1791	1733	158.98
5	A'	1471	1423	19.97
6	A'	1431	1385	37.38
7	A'	1391	1346	23.29
8	A'	1291	1249	48.58
9	A'	1126	1090	83.16
10	A'	863	835	52.34
11	A'	762	737	10.05
12	A'	281	272	22.53
13	A"	2987	2890	16.02
14	A"	1252	1211	1.85
15	A"	1104	1068	0.19
16	A"	721	697	0.01
17	A"	402	389	86.66
18	A"	221	214	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.928	0.000
C2	0.925	-0.256	0.000
O3	-1.350	0.558	0.000
O4	0.517	-1.392	0.000
H5	-1.375	-0.411	0.000
H6	0.240	1.542	0.879
H7	0.240	1.542	-0.879
H8	2.008	-0.031	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5031	1.3996	2.3763	1.9195	1.0991	1.0991	2.2250
C2	1.5031		2.4163	1.2065	2.3060	2.1159	2.1159	1.1054
O3	1.3996	2.4163		2.6985	0.9688	2.0666	2.0666	3.4086
O4	2.3763	1.2065	2.6985		2.1310	3.0750	3.0750	2.0182
H5	1.9195	2.3060	0.9688	2.1310		2.6829	2.6829	3.4043
H6	1.0991	2.1159	2.0666	3.0750	2.6829		1.7586	2.5243
H7	1.0991	2.1159	2.0666	3.0750	2.6829	1.7586		2.5243
H8	2.2250	1.1054	3.4086	2.0182	3.4043	2.5243	2.5243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.193	C1	C2	H8	116.253
C1	O3	H5	106.868	C2	C1	O3	112.653
C2	C1	H6	107.798	C2	C1	H7	107.798
O3	C1	H6	111.022	O3	C1	H7	111.022
O4	C2	H8	121.554	H6	C1	H7	106.264

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.048
2	C	-0.009
3	O	-0.486
4	O	-0.613
5	H	0.183
6	H	0.233
7	H	0.233
8	H	0.411

	x	y	z	Total
	1.930	1.554	0.000	2.477
CHELPG
AIM
ESP

	x	y	z
x	5.645	0.099	0.000
y	0.099	5.958	0.000
z	0.000	0.000	4.040

<r²>	73.424
(<r²>)^1/2	8.569

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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