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	hartrees
Energy at 0K	-228.947866
Energy at 298.15K	-228.952788
Nuclear repulsion energy	119.777114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3495	61.48
2	A'	2997	2867	87.66
3	A'	2974	2845	40.36
4	A'	1832	1753	132.45
5	A'	1508	1443	20.82
6	A'	1467	1403	77.32
7	A'	1408	1347	25.09
8	A'	1320	1263	44.85
9	A'	1160	1109	83.64
10	A'	884	846	46.95
11	A'	772	739	8.40
12	A'	301	288	24.44
13	A"	3009	2879	31.01
14	A"	1251	1197	3.44
15	A"	1114	1066	0.07
16	A"	728	696	0.19
17	A"	421	403	94.26
18	A"	198	189	6.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.935	0.000
C2	0.926	-0.253	0.000
O3	-1.337	0.546	0.000
O4	0.494	-1.386	0.000
H5	-1.320	-0.430	0.000
H6	0.245	1.554	0.882
H7	0.245	1.554	-0.882
H8	2.015	-0.046	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5066	1.3926	2.3735	1.8993	1.1049	1.1049	2.2412
C2	1.5066		2.3999	1.2125	2.2534	2.1234	2.1234	1.1087
O3	1.3926	2.3999		2.6620	0.9759	2.0730	2.0730	3.4040
O4	2.3735	1.2125	2.6620		2.0513	3.0801	3.0801	2.0272
H5	1.8993	2.2534	0.9759	2.0513		2.6768	2.6768	3.3577
H6	1.1049	2.1234	2.0730	3.0801	2.6768		1.7633	2.5440
H7	1.1049	2.1234	2.0730	3.0801	2.6768	1.7633		2.5440
H8	2.2412	1.1087	3.4040	2.0272	3.3577	2.5440	2.5440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.216	C1	C2	H8	117.146
C1	O3	H5	105.267	C2	C1	O3	111.686
C2	C1	H6	107.811	C2	C1	H7	107.811
O3	C1	H6	111.686	O3	C1	H7	111.686
O4	C2	H8	121.637	H6	C1	H7	105.875

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

using model chemistry: B3PW91/6-31G*

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	-0.120
2	C	0.206
3	O	-0.629
4	O	-0.395
5	H	0.423
6	H	0.182
7	H	0.182
8	H	0.150

	x	y	z	Total
	2.015	1.247	0.000	2.369
CHELPG
AIM
ESP

	x	y	z
x	4.437	0.230	0.000
y	0.230	4.857	0.000
z	0.000	0.000	2.795

<r²>	72.332
(<r²>)^1/2	8.505

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

using model chemistry: B3PW91/6-31G*

States and conformations

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