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	hartrees
Energy at 0K	-228.972179
Energy at 298.15K	-228.977166
Nuclear repulsion energy	120.085783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3569	65.33
2	A'	2974	2859	65.83
3	A'	2939	2826	57.50
4	A'	1828	1757	131.99
5	A'	1478	1421	31.13
6	A'	1446	1390	53.44
7	A'	1392	1338	27.97
8	A'	1310	1260	39.69
9	A'	1155	1111	83.25
10	A'	878	844	44.70
11	A'	772	743	8.38
12	A'	298	286	24.41
13	A"	2989	2873	25.24
14	A"	1244	1196	2.03
15	A"	1107	1065	0.11
16	A"	717	689	0.10
17	A"	442	425	75.48
18	A"	227	218	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.932	0.000
C2	0.923	-0.256	0.000
O3	-1.334	0.547	0.000
O4	0.492	-1.383	0.000
H5	-1.314	-0.422	0.000
H6	0.252	1.550	0.880
H7	0.252	1.550	-0.880
H8	2.012	-0.045	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5047	1.3887	2.3675	1.8874	1.1048	1.1048	2.2365
C2	1.5047		2.3956	1.2065	2.2430	2.1186	2.1186	1.1097
O3	1.3887	2.3956		2.6576	0.9697	2.0732	2.0732	3.3980
O4	2.3675	1.2065	2.6576		2.0462	3.0724	3.0724	2.0254
H5	1.8874	2.2430	0.9697	2.0462		2.6684	2.6684	3.3475
H6	1.1048	2.1186	2.0732	3.0724	2.6684		1.7608	2.5328
H7	1.1048	2.1186	2.0732	3.0724	2.6684	1.7608		2.5328
H8	2.2365	1.1097	3.3980	2.0254	3.3475	2.5328	2.5328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.282	C1	C2	H8	116.816
C1	O3	H5	104.924	C2	C1	O3	111.714
C2	C1	H6	107.570	C2	C1	H7	107.570
O3	C1	H6	111.993	O3	C1	H7	111.993
O4	C2	H8	121.902	H6	C1	H7	105.666

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.147
2	C	0.133
3	O	-0.439
4	O	-0.270
5	H	0.315
6	H	0.143
7	H	0.143
8	H	0.120

	x	y	z	Total
	1.854	1.269	0.000	2.247
CHELPG
AIM
ESP

	x	y	z
x	4.681	0.142	0.000
y	0.142	5.031	0.000
z	0.000	0.000	3.157

<r²>	71.943
(<r²>)^1/2	8.482

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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