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	hartrees
Energy at 0K	-229.136446
Energy at 298.15K	-229.141393
Nuclear repulsion energy	119.646337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3576	60.02
2	A'	2970	2870	61.43
3	A'	2919	2821	71.77
4	A'	1799	1739	149.09
5	A'	1480	1430	19.04
6	A'	1439	1391	51.71
7	A'	1394	1348	21.73
8	A'	1300	1257	50.13
9	A'	1131	1093	80.24
10	A'	865	836	52.75
11	A'	765	739	9.76
12	A'	287	277	23.66
13	A"	2981	2882	22.05
14	A"	1253	1211	2.00
15	A"	1108	1071	0.18
16	A"	726	702	0.01
17	A"	410	397	83.25
18	A"	223	216	2.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.929	0.000
C2	0.925	-0.257	0.000
O3	-1.348	0.557	0.000
O4	0.512	-1.390	0.000
H5	-1.362	-0.413	0.000
H6	0.246	1.542	0.879
H7	0.246	1.542	-0.879
H8	2.008	-0.034	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5033	1.3982	2.3746	1.9117	1.0998	1.0998	2.2268
C2	1.5033		2.4136	1.2060	2.2923	2.1140	2.1140	1.1061
O3	1.3982	2.4136		2.6925	0.9692	2.0698	2.0698	3.4074
O4	2.3746	1.2060	2.6925		2.1142	3.0727	3.0727	2.0191
H5	1.9117	2.2923	0.9692	2.1142		2.6795	2.6795	3.3917
H6	1.0998	2.1140	2.0698	3.0727	2.6795		1.7580	2.5222
H7	1.0998	2.1140	2.0698	3.0727	2.6795	1.7580		2.5222
H8	2.2268	1.1061	3.4074	2.0191	3.3917	2.5222	2.5222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.049	C1	C2	H8	116.337
C1	O3	H5	106.291	C2	C1	O3	112.527
C2	C1	H6	107.598	C2	C1	H7	107.598
O3	C1	H6	111.343	O3	C1	H7	111.343
O4	C2	H8	121.614	H6	C1	H7	106.116

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

using model chemistry: B3LYP/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	0.087
2	C	0.119
3	O	-0.345
4	O	-0.270
5	H	0.211
6	H	0.063
7	H	0.063
8	H	0.072

	x	y	z	Total
	1.856	1.416	0.000	2.334
CHELPG
AIM
ESP

	x	y	z
x	5.076	0.150	0.000
y	0.150	5.423	0.000
z	0.000	0.000	3.434

<r²>	73.085
(<r²>)^1/2	8.549

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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