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	hartrees
Energy at 0K	-229.142283
Energy at 298.15K	-229.147217
HF Energy	-229.142283
Nuclear repulsion energy	119.547014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3575	63.99
2	A'	2973	2876	62.02
3	A'	2921	2827	64.01
4	A'	1790	1732	159.00
5	A'	1471	1423	20.12
6	A'	1431	1385	37.58
7	A'	1391	1346	24.08
8	A'	1291	1249	48.21
9	A'	1126	1090	82.66
10	A'	863	835	52.40
11	A'	762	737	10.02
12	A'	281	272	22.55
13	A"	2983	2886	16.07
14	A"	1252	1211	1.85
15	A"	1104	1068	0.19
16	A"	721	698	0.01
17	A"	409	396	87.13
18	A"	223	216	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.928	0.000
C2	0.926	-0.263	0.000
O3	-1.349	0.565	0.000
O4	0.516	-1.394	0.000
H5	-1.391	-0.401	0.000
H6	0.246	1.540	0.879
H7	0.246	1.540	-0.879
H8	2.009	-0.036	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5091	1.3972	2.3790	1.9244	1.0988	1.0988	2.2285
C2	1.5091		2.4211	1.2032	2.3217	2.1180	2.1180	1.1063
O3	1.3972	2.4211		2.7044	0.9666	2.0657	2.0657	3.4114
O4	2.3790	1.2032	2.7044		2.1501	3.0746	3.0746	2.0184
H5	1.9244	2.3217	0.9666	2.1501		2.6870	2.6870	3.4199
H6	1.0988	2.1180	2.0657	3.0746	2.6870		1.7587	2.5230
H7	1.0988	2.1180	2.0657	3.0746	2.6870	1.7587		2.5230
H8	2.2285	1.1063	3.4114	2.0184	3.4199	2.5230	2.5230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.187	C1	C2	H8	116.027
C1	O3	H5	107.600	C2	C1	O3	112.773
C2	C1	H6	107.579	C2	C1	H7	107.579
O3	C1	H6	111.144	O3	C1	H7	111.144
O4	C2	H8	121.786	H6	C1	H7	106.315

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

using model chemistry: B3LYPultrafine/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	-0.487
4	O	-0.613
5	H	0.183
6	H	0.233
7	H	0.233
8	H	0.410

	x	y	z	Total
	1.931	1.553	0.000	2.478
CHELPG
AIM
ESP

	x	y	z
x	5.647	0.099	0.000
y	0.099	5.960	0.000
z	0.000	0.000	4.041

<r²>	73.426
(<r²>)^1/2	8.569

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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