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	hartrees
Energy at 0K	-229.044194
Energy at 298.15K	-229.049175
Nuclear repulsion energy	120.045446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3568	65.25
2	A'	2976	2862	62.45
3	A'	2930	2818	65.92
4	A'	1812	1742	150.84
5	A'	1471	1415	23.57
6	A'	1437	1382	46.28
7	A'	1387	1334	25.89
8	A'	1302	1252	44.47
9	A'	1147	1103	88.54
10	A'	876	843	50.33
11	A'	769	740	9.26
12	A'	285	274	24.86
13	A"	2992	2877	19.40
14	A"	1249	1201	1.96
15	A"	1104	1061	0.19
16	A"	718	690	0.00
17	A"	434	417	83.08
18	A"	232	223	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.928	0.000
C2	0.921	-0.255	0.000
O3	-1.339	0.552	0.000
O4	0.503	-1.385	0.000
H5	-1.340	-0.417	0.000
H6	0.248	1.542	0.879
H7	0.248	1.542	-0.879
H8	2.007	-0.038	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.4990	1.3913	2.3665	1.8987	1.1012	1.1012	2.2271
C2	1.4990		2.4003	1.2051	2.2674	2.1108	2.1108	1.1071
O3	1.3913	2.4003		2.6729	0.9689	2.0679	2.0679	3.3980
O4	2.3665	1.2051	2.6729		2.0816	3.0670	3.0670	2.0191
H5	1.8987	2.2674	0.9689	2.0816		2.6716	2.6716	3.3686
H6	1.1012	2.1108	2.0679	3.0670	2.6716		1.7582	2.5223
H7	1.1012	2.1108	2.0679	3.0670	2.6716	1.7582		2.5223
H8	2.2271	1.1071	3.3980	2.0191	3.3686	2.5223	2.5223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.755	C1	C2	H8	116.627
C1	O3	H5	105.719	C2	C1	O3	112.247
C2	C1	H6	107.558	C2	C1	H7	107.558
O3	C1	H6	111.603	O3	C1	H7	111.603
O4	C2	H8	121.618	H6	C1	H7	105.947

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

using model chemistry: B3PW91/cc-pVTZ

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	0.096
2	C	0.125
3	O	-0.335
4	O	-0.271
5	H	0.209
6	H	0.055
7	H	0.055
8	H	0.065

	x	y	z	Total
	1.867	1.425	0.000	2.349
CHELPG
AIM
ESP

	x	y	z
x	5.033	0.132	0.000
y	0.132	5.405	0.000
z	0.000	0.000	3.420

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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