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	hartrees
Energy at 0K	-228.990752
Energy at 298.15K	-228.995638
Nuclear repulsion energy	118.399166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3460	55.48
2	A'	2859	2864	70.47
3	A'	2809	2813	90.43
4	A'	1715	1718	130.52
5	A'	1421	1423	58.45
6	A'	1390	1392	36.90
7	A'	1330	1332	21.11
8	A'	1255	1257	28.52
9	A'	1086	1088	69.53
10	A'	838	840	49.22
11	A'	741	743	5.30
12	A'	282	283	24.24
13	A"	2860	2864	39.04
14	A"	1190	1192	3.24
15	A"	1054	1055	0.11
16	A"	692	693	0.24
17	A"	431	432	61.12
18	A"	219	219	2.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.941	0.000
C2	0.935	-0.257	0.000
O3	-1.356	0.556	0.000
O4	0.500	-1.403	0.000
H5	-1.321	-0.433	0.000
H6	0.260	1.570	0.891
H7	0.260	1.570	-0.891
H8	2.041	-0.038	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5194	1.4100	2.3964	1.9058	1.1214	1.1214	2.2638
C2	1.5194		2.4313	1.2259	2.2629	2.1417	2.1417	1.1273
O3	1.4100	2.4313		2.6986	0.9893	2.1058	2.1058	3.4490
O4	2.3964	1.2259	2.6986		2.0631	3.1127	3.1127	2.0584
H5	1.9058	2.2629	0.9893	2.0631		2.7024	2.7024	3.3851
H6	1.1214	2.1417	2.1058	3.1127	2.7024		1.7828	2.5601
H7	1.1214	2.1417	2.1058	3.1127	2.7024	1.7828		2.5601
H8	2.2638	1.1273	3.4490	2.0584	3.3851	2.5601	2.5601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.228	C1	C2	H8	116.813
C1	O3	H5	103.794	C2	C1	O3	112.134
C2	C1	H6	107.429	C2	C1	H7	107.429
O3	C1	H6	112.080	O3	C1	H7	112.080
O4	C2	H8	121.960	H6	C1	H7	105.294

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

using model chemistry: BLYP/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	0.145
2	C	0.101
3	O	-0.227
4	O	-0.173
5	H	0.128
6	H	0.021
7	H	0.021
8	H	-0.016

	x	y	z	Total
	1.692	1.137	0.000	2.038
CHELPG
AIM
ESP

	x	y	z
x	5.004	0.183	0.000
y	0.183	5.250	0.000
z	0.000	0.000	3.006

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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