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	hartrees
Energy at 0K	-227.870026
Energy at 298.15K	-227.874984
HF Energy	-227.870026
Nuclear repulsion energy	120.706796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4112	3727	89.86
2	A'	3148	2854	84.83
3	A'	3114	2822	42.09
4	A'	1992	1805	214.80
5	A'	1613	1462	9.44
6	A'	1575	1428	44.67
7	A'	1519	1377	21.62
8	A'	1394	1264	60.75
9	A'	1245	1128	98.92
10	A'	930	843	49.07
11	A'	818	741	21.35
12	A'	306	277	23.11
13	A"	3164	2868	32.75
14	A"	1375	1246	0.59
15	A"	1232	1116	0.17
16	A"	806	730	0.71
17	A"	350	317	107.31
18	A"	185	168	13.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.912	0.000
C2	-0.922	0.289	0.000
O3	1.349	-0.608	0.000
O4	-0.526	1.402	0.000
H5	1.427	0.331	0.000
H6	-0.240	-1.512	0.873
H7	-0.240	-1.512	-0.873
H8	-1.995	0.078	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5143	1.3827	2.3737	1.8923	1.0862	1.0862	2.2273
C2	1.5143		2.4414	1.1812	2.3489	2.1145	2.1145	1.0936
O3	1.3827	2.4414		2.7492	0.9420	2.0258	2.0258	3.4134
O4	2.3737	1.1812	2.7492		2.2279	3.0556	3.0556	1.9771
H5	1.8923	2.3489	0.9420	2.2279		2.6336	2.6336	3.4309
H6	1.0862	2.1145	2.0258	3.0556	2.6336		1.7469	2.5241
H7	1.0862	2.1145	2.0258	3.0556	2.6336	1.7469		2.5241
H8	2.2273	1.0936	3.4134	1.9771	3.4309	2.5241	2.5241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.956	C1	C2	H8	116.377
C1	O3	H5	107.462	C2	C1	O3	114.781
C2	C1	H6	107.664	C2	C1	H7	107.664
O3	C1	H6	109.691	O3	C1	H7	109.691
O4	C2	H8	120.668	H6	C1	H7	107.050

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

using model chemistry: HF/Def2TZVPP

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	0.233
2	C	0.277
3	O	-0.438
4	O	-0.414
5	H	0.237
6	H	0.034
7	H	0.034
8	H	0.036

	x	y	z	Total
	-2.009	-1.624	0.000	2.583
CHELPG
AIM
ESP

	x	y	z
x	4.505	0.229	0.000
y	0.229	4.971	0.000
z	0.000	0.000	3.347

<r²>	72.581
(<r²>)^1/2	8.519

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

using model chemistry: HF/Def2TZVPP

States and conformations

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