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	hartrees
Energy at 0K	-228.799194
Energy at 298.15K	-228.804153
Nuclear repulsion energy	119.368163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3488	60.34
2	A'	2885	2855	64.39
3	A'	2848	2818	65.36
4	A'	1749	1731	119.50
5	A'	1434	1419	52.97
6	A'	1400	1385	42.23
7	A'	1343	1329	25.30
8	A'	1266	1253	31.31
9	A'	1115	1103	75.42
10	A'	854	845	43.99
11	A'	752	745	5.07
12	A'	295	291	24.17
13	A"	2893	2863	24.34
14	A"	1194	1182	2.99
15	A"	1060	1050	0.16
16	A"	682	675	0.08
17	A"	468	463	62.40
18	A"	234	232	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.938	0.000
C2	0.929	-0.253	0.000
O3	-1.341	0.546	0.000
O4	0.488	-1.390	0.000
H5	-1.296	-0.436	0.000
H6	0.258	1.563	0.886
H7	0.258	1.563	-0.886
H8	2.028	-0.042	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5104	1.3970	2.3783	1.8886	1.1146	1.1146	2.2520
C2	1.5104		2.4066	1.2192	2.2326	2.1291	2.1291	1.1190
O3	1.3970	2.4066		2.6634	0.9830	2.0919	2.0919	3.4197
O4	2.3783	1.2192	2.6634		2.0232	3.0914	3.0914	2.0465
H5	1.8886	2.2326	0.9830	2.0232		2.6825	2.6825	3.3472
H6	1.1146	2.1291	2.0919	3.0914	2.6825		1.7715	2.5478
H7	1.1146	2.1291	2.0919	3.0914	2.6825	1.7715		2.5478
H8	2.2520	1.1190	3.4197	2.0465	3.3472	2.5478	2.5478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.841	C1	C2	H8	117.066
C1	O3	H5	103.664	C2	C1	O3	111.676
C2	C1	H6	107.447	C2	C1	H7	107.447
O3	C1	H6	112.313	O3	C1	H7	112.313
O4	C2	H8	122.093	H6	C1	H7	105.261

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.152
2	C	0.108
3	O	-0.385
4	O	-0.226
5	H	0.289
6	H	0.132
7	H	0.132
8	H	0.102

	x	y	z	Total
	1.756	1.199	0.000	2.126
CHELPG
AIM
ESP

	x	y	z
x	4.988	0.077	0.000
y	0.077	5.289	0.000
z	0.000	0.000	3.228

<r²>	72.511
(<r²>)^1/2	8.515

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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