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	hartrees
Energy at 0K	-228.975591
Energy at 298.15K	-228.980532
Nuclear repulsion energy	120.034939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3498	64.59
2	A'	3021	2865	92.16
3	A'	3000	2845	29.92
4	A'	1852	1756	134.80
5	A'	1517	1439	20.39
6	A'	1478	1402	77.02
7	A'	1417	1344	24.90
8	A'	1331	1262	45.42
9	A'	1172	1112	85.02
10	A'	893	847	45.95
11	A'	778	737	9.22
12	A'	306	290	24.35
13	A"	3035	2878	29.66
14	A"	1260	1195	3.22
15	A"	1123	1065	0.06
16	A"	734	696	0.18
17	A"	422	400	96.25
18	A"	198	188	6.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.934	0.000
C2	0.924	-0.253	0.000
O3	-1.334	0.543	0.000
O4	0.493	-1.383	0.000
H5	-1.317	-0.430	0.000
H6	0.243	1.552	0.881
H7	0.243	1.552	-0.881
H8	2.012	-0.047	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5043	1.3897	2.3687	1.8965	1.1028	1.1028	2.2381
C2	1.5043		2.3940	1.2099	2.2486	2.1203	2.1203	1.1064
O3	1.3897	2.3940		2.6539	0.9735	2.0687	2.0687	3.3967
O4	2.3687	1.2099	2.6539		2.0450	3.0740	3.0740	2.0228
H5	1.8965	2.2486	0.9735	2.0450		2.6720	2.6720	3.3508
H6	1.1028	2.1203	2.0687	3.0740	2.6720		1.7611	2.5414
H7	1.1028	2.1203	2.0687	3.0740	2.6720	1.7611		2.5414
H8	2.2381	1.1064	3.3967	2.0228	3.3508	2.5414	2.5414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.167	C1	C2	H8	117.206
C1	O3	H5	105.383	C2	C1	O3	111.572
C2	C1	H6	107.840	C2	C1	H7	107.840
O3	C1	H6	111.675	O3	C1	H7	111.675
O4	C2	H8	121.627	H6	C1	H7	105.964

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

using model chemistry: mPW1PW91/6-31G*

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	-0.125
2	C	0.208
3	O	-0.636
4	O	-0.400
5	H	0.428
6	H	0.186
7	H	0.186
8	H	0.155

	x	y	z	Total
	2.045	1.261	0.000	2.403
CHELPG
AIM
ESP

	x	y	z
x	4.371	0.237	0.000
y	0.237	4.803	0.000
z	0.000	0.000	2.777

<r²>	72.059
(<r²>)^1/2	8.489

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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