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	hartrees
Energy at 0K	-229.054946
Energy at 298.15K	-229.059902
Nuclear repulsion energy	119.457127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3531	66.15
2	A'	2959	2871	68.48
3	A'	2918	2830	70.16
4	A'	1806	1752	145.02
5	A'	1463	1420	46.17
6	A'	1436	1393	43.16
7	A'	1375	1334	24.06
8	A'	1299	1260	34.40
9	A'	1140	1106	78.25
10	A'	875	849	48.11
11	A'	767	744	8.93
12	A'	294	285	24.84
13	A"	2970	2881	34.29
14	A"	1235	1198	2.25
15	A"	1098	1065	0.07
16	A"	723	701	0.20
17	A"	426	413	73.77
18	A"	218	211	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.934	0.000
C2	0.927	-0.256	0.000
O3	-1.343	0.551	0.000
O4	0.497	-1.390	0.000
H5	-1.324	-0.426	0.000
H6	0.255	1.556	0.886
H7	0.255	1.556	-0.886
H8	2.024	-0.041	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5087	1.3970	2.3768	1.8978	1.1120	1.1120	2.2467
C2	1.5087		2.4093	1.2124	2.2568	2.1258	2.1258	1.1181
O3	1.3970	2.4093		2.6748	0.9768	2.0859	2.0859	3.4190
O4	2.3768	1.2124	2.6748		2.0604	3.0856	3.0856	2.0372
H5	1.8978	2.2568	0.9768	2.0604		2.6842	2.6842	3.3696
H6	1.1120	2.1258	2.0859	3.0856	2.6842		1.7722	2.5422
H7	1.1120	2.1258	2.0859	3.0856	2.6842	1.7722		2.5422
H8	2.2467	1.1181	3.4190	2.0372	3.3696	2.5422	2.5422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.349	C1	C2	H8	116.807
C1	O3	H5	104.772	C2	C1	O3	111.971
C2	C1	H6	107.454	C2	C1	H7	107.454
O3	C1	H6	111.977	O3	C1	H7	111.977
O4	C2	H8	121.844	H6	C1	H7	105.652

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

using model chemistry: B3LYP/cc-pVDZ

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	0.139
2	C	0.114
3	O	-0.257
4	O	-0.203
5	H	0.141
6	H	0.032
7	H	0.032
8	H	0.000

	x	y	z	Total
	1.817	1.216	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	4.636	0.241	0.000
y	0.241	4.964	0.000
z	0.000	0.000	2.917

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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