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	hartrees
Energy at 0K	-227.704683
Energy at 298.15K	-227.709563
Nuclear repulsion energy	118.669183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4027	3624	70.03
2	A'	3275	2947	88.04
3	A'	3236	2912	21.70
4	A'	1883	1694	158.39
5	A'	1648	1483	14.59
6	A'	1554	1398	42.84
7	A'	1518	1366	10.42
8	A'	1369	1232	85.26
9	A'	1202	1082	81.33
10	A'	943	849	53.85
11	A'	797	717	24.84
12	A'	300	270	25.39
13	A"	3282	2953	37.28
14	A"	1359	1223	3.44
15	A"	1227	1104	0.23
16	A"	840	756	0.05
17	A"	339	305	196.47
18	A"	157	141	38.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.936	0.000
C2	0.941	-0.244	0.000
O3	-1.365	0.546	0.000
O4	0.545	-1.397	0.000
H5	-1.487	-0.402	0.000
H6	0.202	1.542	0.875
H7	0.202	1.542	-0.875
H8	2.002	-0.018	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5093	1.4200	2.3956	2.0005	1.0837	1.0837	2.2175
C2	1.5093		2.4383	1.2194	2.4338	2.1220	2.1220	1.0847
O3	1.4200	2.4383		2.7247	0.9558	2.0531	2.0531	3.4144
O4	2.3956	1.2194	2.7247		2.2626	3.0859	3.0859	2.0067
H5	2.0005	2.4338	0.9558	2.2626		2.7202	2.7202	3.5105
H6	1.0837	2.1220	2.0531	3.0859	2.7202		1.7501	2.5376
H7	1.0837	2.1220	2.0531	3.0859	2.7202	1.7501		2.5376
H8	2.2175	1.0847	3.4144	2.0067	3.5105	2.5376	2.5376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.433	C1	C2	H8	116.541
C1	O3	H5	113.259	C2	C1	O3	112.651
C2	C1	H6	108.737	C2	C1	H7	108.737
O3	C1	H6	109.442	O3	C1	H7	109.442
O4	C2	H8	121.026	H6	C1	H7	107.704

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

using model chemistry: HF/LANL2DZ

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	-0.135
2	C	0.139
3	O	-0.628
4	O	-0.365
5	H	0.424
6	H	0.198
7	H	0.198
8	H	0.170

	x	y	z	Total
	2.698	1.878	0.000	3.287
CHELPG
AIM
ESP

	x	y	z
x	3.594	0.390	0.000
y	0.390	4.476	0.000
z	0.000	0.000	2.395

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/LANL2DZ

States and conformations

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