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	hartrees
Energy at 0K	-228.984929
Energy at 298.15K	-228.989813
HF Energy	-228.984929
Nuclear repulsion energy	119.577443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3805	3625	71.58
2	A'	3019	2876	73.75
3	A'	2993	2851	43.11
4	A'	1845	1758	169.32
5	A'	1483	1413	20.14
6	A'	1450	1381	40.63
7	A'	1408	1341	29.77
8	A'	1304	1242	43.44
9	A'	1165	1109	95.81
10	A'	883	841	50.41
11	A'	769	733	10.12
12	A'	293	279	23.30
13	A"	3047	2902	18.37
14	A"	1260	1201	3.17
15	A"	1108	1055	0.33
16	A"	718	684	0.02
17	A"	393	375	114.24
18	A"	184	175	7.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.927	0.000
C2	-0.933	0.275	0.000
O3	1.355	-0.590	0.000
O4	-0.518	1.408	0.000
H5	1.404	0.374	0.000
H6	-0.240	-1.534	0.884
H7	-0.240	-1.534	-0.884
H8	-2.019	0.057	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5212	1.3958	2.3912	1.9139	1.0993	1.0993	2.2463
C2	1.5212		2.4452	1.2059	2.3385	2.1297	2.1297	1.1086
O3	1.3958	2.4452		2.7382	0.9654	2.0530	2.0530	3.4355
O4	2.3912	1.2059	2.7382		2.1823	3.0845	3.0845	2.0195
H5	1.9139	2.3385	0.9654	2.1823		2.6692	2.6692	3.4380
H6	1.0993	2.1297	2.0530	3.0845	2.6692		1.7685	2.5459
H7	1.0993	2.1297	2.0530	3.0845	2.6692	1.7685		2.5459
H8	2.2463	1.1086	3.4355	2.0195	3.4380	2.5459	2.5459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.097	C1	C2	H8	116.459
C1	O3	H5	106.884	C2	C1	O3	113.851
C2	C1	H6	107.637	C2	C1	H7	107.637
O3	C1	H6	110.174	O3	C1	H7	110.174
O4	C2	H8	121.444	H6	C1	H7	107.104

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.136
2	C	0.218
3	O	-0.526
4	O	-0.405
5	H	0.373
6	H	0.169
7	H	0.169
8	H	0.139

	x	y	z	Total
	-2.204	-1.550	0.000	2.694
CHELPG
AIM
ESP

	x	y	z
x	4.907	0.186	0.000
y	0.186	5.487	0.000
z	0.000	0.000	3.472

<r²>	73.259
(<r²>)^1/2	8.559

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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