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	hartrees
Energy at 0K	-45.571415
Energy at 298.15K	-45.576157
Nuclear repulsion energy	65.823740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3486	21.14
2	A'	2990	2913	106.25
3	A'	2967	2892	12.67
4	A'	1663	1621	109.01
5	A'	1497	1459	17.90
6	A'	1411	1375	50.99
7	A'	1384	1349	20.29
8	A'	1265	1233	63.53
9	A'	1076	1049	65.09
10	A'	858	836	54.50
11	A'	732	713	11.17
12	A'	274	267	24.32
13	A"	3015	2938	32.46
14	A"	1220	1189	7.30
15	A"	1100	1072	0.31
16	A"	742	723	0.04
17	A"	353	344	136.69
18	A"	149	145	25.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.954	0.000
C2	0.958	-0.235	0.000
O3	-1.386	0.539	0.000
O4	0.538	-1.414	0.000
H5	-1.424	-0.446	0.000
H6	0.208	1.574	0.888
H7	0.208	1.574	-0.888
H8	2.042	-0.014	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5268	1.4469	2.4285	1.9971	1.1025	1.1025	2.2596
C2	1.5268		2.4687	1.2522	2.3922	2.1496	2.1496	1.1056
O3	1.4469	2.4687		2.7417	0.9854	2.0980	2.0980	3.4721
O4	2.4285	1.2522	2.7417		2.1885	3.1345	3.1345	2.0544
H5	1.9971	2.3922	0.9854	2.1885		2.7447	2.7447	3.4929
H6	1.1025	2.1496	2.0980	3.1345	2.7447		1.7751	2.5827
H7	1.1025	2.1496	2.0980	3.1345	2.7447	1.7751		2.5827
H8	2.2596	1.1056	3.4721	2.0544	3.4929	2.5827	2.5827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.514	C1	C2	H8	117.375
C1	O3	H5	108.902	C2	C1	O3	112.208
C2	C1	H6	108.608	C2	C1	H7	108.608
O3	C1	H6	110.024	O3	C1	H7	110.024
O4	C2	H8	121.111	H6	C1	H7	107.225

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

using model chemistry: B3LYP/CEP-121G

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	-0.149
2	C	-0.019
3	O	-0.460
4	O	-0.184
5	H	0.356
6	H	0.170
7	H	0.170
8	H	0.116

	x	y	z	Total
	2.434	1.583	0.000	2.904
CHELPG
AIM
ESP

	x	y	z
x	4.722	0.347	0.000
y	0.347	5.327	0.000
z	0.000	0.000	3.008

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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