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	hartrees
Energy at 0K	-229.045603
Energy at 298.15K	-229.050505
Nuclear repulsion energy	119.453198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3550	56.20
2	A'	2977	2860	74.17
3	A'	2949	2833	51.44
4	A'	1816	1745	129.04
5	A'	1497	1438	18.39
6	A'	1452	1395	69.03
7	A'	1403	1348	26.27
8	A'	1308	1257	46.13
9	A'	1141	1096	80.71
10	A'	871	837	48.74
11	A'	767	737	8.41
12	A'	299	287	23.88
13	A"	2988	2871	32.18
14	A"	1246	1197	3.03
15	A"	1113	1069	0.07
16	A"	728	700	0.41
17	A"	409	393	88.34
18	A"	193	185	6.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.936	0.000
C2	0.929	-0.255	0.000
O3	-1.344	0.550	0.000
O4	0.500	-1.391	0.000
H5	-1.335	-0.423	0.000
H6	0.249	1.553	0.881
H7	0.249	1.553	-0.881
H8	2.017	-0.041	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5100	1.3980	2.3798	1.9046	1.1045	1.1045	2.2410
C2	1.5100		2.4110	1.2141	2.2694	2.1235	2.1235	1.1090
O3	1.3980	2.4110		2.6775	0.9737	2.0782	2.0782	3.4124
O4	2.3798	1.2141	2.6775		2.0741	3.0836	3.0836	2.0303
H5	1.9046	2.2694	0.9737	2.0741		2.6814	2.6814	3.3730
H6	1.1045	2.1235	2.0782	3.0836	2.6814		1.7624	2.5389
H7	1.1045	2.1235	2.0782	3.0836	2.6814	1.7624		2.5389
H8	2.2410	1.1090	3.4124	2.0303	3.3730	2.5389	2.5389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.377	C1	C2	H8	116.841
C1	O3	H5	105.444	C2	C1	O3	111.953
C2	C1	H6	107.607	C2	C1	H7	107.607
O3	C1	H6	111.754	O3	C1	H7	111.754
O4	C2	H8	121.782	H6	C1	H7	105.845

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

using model chemistry: B3LYP/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	0.026
2	C	0.267
3	O	-0.540
4	O	-0.399
5	H	0.321
6	H	0.119
7	H	0.119
8	H	0.088

	x	y	z	Total
	1.950	1.245	0.000	2.314
CHELPG
AIM
ESP

	x	y	z
x	4.494	0.240	0.000
y	0.240	4.887	0.000
z	0.000	0.000	2.822

<r²>	72.797
(<r²>)^1/2	8.532

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

using model chemistry: B3LYP/6-31G**

States and conformations

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