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	hartrees
Energy at 0K	-228.999419
Energy at 298.15K	-229.004210
HF Energy	-228.999419
Nuclear repulsion energy	118.894056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3554	49.85
2	A'	2915	2873	62.04
3	A'	2851	2810	91.94
4	A'	1738	1713	154.10
5	A'	1443	1422	20.83
6	A'	1399	1379	39.24
7	A'	1364	1344	34.45
8	A'	1259	1241	38.21
9	A'	1088	1073	80.09
10	A'	836	824	59.64
11	A'	748	738	5.67
12	A'	260	256	25.49
13	A"	2926	2884	25.09
14	A"	1217	1199	4.86
15	A"	1073	1057	0.20
16	A"	690	680	0.23
17	A"	386	381	92.41
18	A"	193	190	8.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.929	0.000
C2	-0.929	0.260	0.000
O3	1.358	-0.569	0.000
O4	-0.518	1.403	0.000
H5	1.375	0.406	0.000
H6	-0.252	-1.545	0.884
H7	-0.252	-1.545	-0.884
H8	-2.018	0.030	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5089	1.4054	2.3890	1.9161	1.1059	1.1059	2.2342
C2	1.5089		2.4325	1.2144	2.3079	2.1203	2.1203	1.1133
O3	1.4054	2.4325		2.7219	0.9745	2.0799	2.0799	3.4289
O4	2.3890	1.2144	2.7219		2.1395	3.0886	3.0886	2.0334
H5	1.9161	2.3079	0.9745	2.1395		2.6888	2.6888	3.4133
H6	1.1059	2.1203	2.0799	3.0886	2.6888		1.7674	2.5256
H7	1.1059	2.1203	2.0799	3.0886	2.6888	1.7674		2.5256
H8	2.2342	1.1133	3.4289	2.0334	3.4133	2.5256	2.5256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.256	C1	C2	H8	116.056
C1	O3	H5	105.822	C2	C1	O3	113.124
C2	C1	H6	107.362	C2	C1	H7	107.362
O3	C1	H6	111.274	O3	C1	H7	111.274
O4	C2	H8	121.688	H6	C1	H7	106.081

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

using model chemistry: B97D3/TZVP

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	-0.022
2	C	0.098
3	O	-0.357
4	O	-0.286
5	H	0.271
6	H	0.114
7	H	0.114
8	H	0.068

	x	y	z	Total
	-1.889	-1.403	0.000	2.353
CHELPG
AIM
ESP

	x	y	z
x	5.258	0.163	0.000
y	0.163	5.674	0.000
z	0.000	0.000	3.473

<r²>	74.061
(<r²>)^1/2	8.606

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

using model chemistry: B97D3/TZVP

States and conformations

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