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	hartrees
Energy at 0K	-229.040591
Energy at 298.15K	-229.045623
HF Energy	-229.040591
Nuclear repulsion energy	120.103494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3609	78.55
2	A'	3031	2895	76.67
3	A'	3010	2875	27.30
4	A'	1860	1776	157.41
5	A'	1495	1428	17.11
6	A'	1456	1391	44.81
7	A'	1410	1347	24.77
8	A'	1318	1259	47.44
9	A'	1171	1118	89.92
10	A'	889	849	47.33
11	A'	776	741	13.30
12	A'	310	296	22.02
13	A"	3050	2913	15.85
14	A"	1272	1215	1.36
15	A"	1122	1072	0.29
16	A"	742	709	0.00
17	A"	428	409	93.97
18	A"	232	222	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.926	0.000
C2	-0.927	0.273	0.000
O3	1.349	-0.579	0.000
O4	-0.514	1.397	0.000
H5	1.378	0.383	0.000
H6	-0.242	-1.530	0.881
H7	-0.242	-1.530	-0.881
H8	-2.012	0.058	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5156	1.3933	2.3789	1.9010	1.0954	1.0954	2.2394
C2	1.5156		2.4312	1.1976	2.3083	2.1205	2.1205	1.1053
O3	1.3933	2.4312		2.7162	0.9632	2.0525	2.0525	3.4210
O4	2.3789	1.1976	2.7162		2.1465	3.0686	3.0686	2.0088
H5	1.9010	2.3083	0.9632	2.1465		2.6575	2.6575	3.4055
H6	1.0954	2.1205	2.0525	3.0686	2.6575		1.7622	2.5357
H7	1.0954	2.1205	2.0525	3.0686	2.6575	1.7622		2.5357
H8	2.2394	1.1053	3.4210	2.0088	3.4055	2.5357	2.5357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.077	C1	C2	H8	116.519
C1	O3	H5	106.114	C2	C1	O3	113.325
C2	C1	H6	107.516	C2	C1	H7	107.516
O3	C1	H6	110.558	O3	C1	H7	110.558
O4	C2	H8	121.404	H6	C1	H7	107.107

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

using model chemistry: M06-2X/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	0.026
2	C	0.141
3	O	-0.390
4	O	-0.299
5	H	0.263
6	H	0.083
7	H	0.083
8	H	0.093

	x	y	z	Total
	-1.957	-1.439	0.000	2.429
CHELPG
AIM
ESP

	x	y	z
x	4.822	0.169	0.000
y	0.169	5.250	0.000
z	0.000	0.000	3.358

<r²>	72.498
(<r²>)^1/2	8.515

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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