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	hartrees
Energy at 0K	-229.032505
Energy at 298.15K	-229.037387
HF Energy	-229.032505
Nuclear repulsion energy	120.013271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3630	67.95
2	A'	2999	2869	60.45
3	A'	2957	2829	69.06
4	A'	1847	1767	158.97
5	A'	1485	1420	22.02
6	A'	1457	1393	53.20
7	A'	1406	1344	29.56
8	A'	1314	1257	43.06
9	A'	1163	1113	87.72
10	A'	879	841	49.25
11	A'	778	744	11.06
12	A'	295	282	25.02
13	A"	3021	2890	27.62
14	A"	1259	1204	2.29
15	A"	1114	1065	0.17
16	A"	723	692	0.06
17	A"	388	371	94.82
18	A"	180	172	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.926	0.000
C2	-0.929	0.276	0.000
O3	1.351	-0.585	0.000
O4	-0.511	1.400	0.000
H5	1.368	0.376	0.000
H6	-0.246	-1.530	0.883
H7	-0.246	-1.530	-0.883
H8	-2.017	0.061	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5188	1.3929	2.3812	1.8883	1.0984	1.0984	2.2451
C2	1.5188		2.4364	1.1989	2.2988	2.1237	2.1237	1.1088
O3	1.3929	2.4364		2.7214	0.9610	2.0548	2.0548	3.4285
O4	2.3812	1.1989	2.7214		2.1400	3.0721	3.0721	2.0144
H5	1.8883	2.2988	0.9610	2.1400		2.6492	2.6492	3.3990
H6	1.0984	2.1237	2.0548	3.0721	2.6492		1.7669	2.5396
H7	1.0984	2.1237	2.0548	3.0721	2.6492	1.7669		2.5396
H8	2.2451	1.1088	3.4285	2.0144	3.3990	2.5396	2.5396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.927	C1	C2	H8	116.527
C1	O3	H5	105.200	C2	C1	O3	113.532
C2	C1	H6	107.385	C2	C1	H7	107.385
O3	C1	H6	110.585	O3	C1	H7	110.585
O4	C2	H8	121.546	H6	C1	H7	107.089

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

using model chemistry: wB97X-D/6-311G**

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	-0.022
2	C	0.124
3	O	-0.396
4	O	-0.302
5	H	0.251
6	H	0.125
7	H	0.125
8	H	0.096

	x	y	z	Total
	-2.034	-1.356	0.000	2.444
CHELPG
AIM
ESP

	x	y	z
x	4.528	0.252	0.000
y	0.252	4.974	0.000
z	0.000	0.000	3.016

<r²>	72.459
(<r²>)^1/2	8.512

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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