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	hartrees
Energy at 0K	-228.848185
Energy at 298.15K	-228.853081
Nuclear repulsion energy	119.201982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3510	59.26
2	A'	2889	2863	61.36
3	A'	2839	2813	85.39
4	A'	1737	1721	140.48
5	A'	1425	1412	39.59
6	A'	1394	1381	50.89
7	A'	1337	1324	27.28
8	A'	1259	1247	32.47
9	A'	1104	1094	78.81
10	A'	849	842	50.48
11	A'	752	745	6.08
12	A'	288	286	24.90
13	A"	2898	2871	26.15
14	A"	1193	1182	4.14
15	A"	1059	1049	0.22
16	A"	683	677	0.01
17	A"	434	430	77.35
18	A"	212	210	4.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.935	0.000
C2	0.930	-0.253	0.000
O3	-1.348	0.550	0.000
O4	0.498	-1.392	0.000
H5	-1.316	-0.431	0.000
H6	0.255	1.556	0.887
H7	0.255	1.556	-0.887
H8	2.028	-0.039	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5085	1.4019	2.3792	1.8974	1.1123	1.1123	2.2495
C2	1.5085		2.4153	1.2185	2.2538	2.1246	2.1246	1.1183
O3	1.4019	2.4153		2.6786	0.9817	2.0899	2.0899	3.4267
O4	2.3792	1.2185	2.6786		2.0525	3.0878	3.0878	2.0427
H5	1.8974	2.2538	0.9817	2.0525		2.6843	2.6843	3.3673
H6	1.1123	2.1246	2.0899	3.0878	2.6843		1.7736	2.5443
H7	1.1123	2.1246	2.0899	3.0878	2.6843	1.7736		2.5443
H8	2.2495	1.1183	3.4267	2.0427	3.3673	2.5443	2.5443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.129	C1	C2	H8	117.044
C1	O3	H5	104.112	C2	C1	O3	112.126
C2	C1	H6	107.359	C2	C1	H7	107.359
O3	C1	H6	111.944	O3	C1	H7	111.944
O4	C2	H8	121.827	H6	C1	H7	105.743

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

using model chemistry: PBEPBE/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	-0.049
2	C	0.090
3	O	-0.356
4	O	-0.265
5	H	0.231
6	H	0.130
7	H	0.130
8	H	0.090

	x	y	z	Total
	1.878	1.275	0.000	2.270
CHELPG
AIM
ESP

	x	y	z
x	5.055	0.153	0.000
y	0.153	5.380	0.000
z	0.000	0.000	3.146

<r²>	73.103
(<r²>)^1/2	8.550

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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