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	hartrees
Energy at 0K	-227.703152
Energy at 298.15K	-227.708215
Nuclear repulsion energy	118.909226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3249	35.71
2	A'	3040	2902	82.25
3	A'	3010	2873	10.45
4	A'	1740	1661	63.63
5	A'	1544	1474	13.07
6	A'	1481	1414	119.78
7	A'	1421	1356	14.06
8	A'	1317	1257	55.60
9	A'	1087	1038	45.61
10	A'	863	823	47.43
11	A'	772	737	7.45
12	A'	307	294	27.09
13	A"	3033	2895	25.73
14	A"	1251	1194	9.28
15	A"	1127	1075	0.01
16	A"	783	747	0.45
17	A"	498	476	107.03
18	A"	225	215	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.956	0.000
C2	0.941	-0.225	0.000
O3	-1.354	0.496	0.000
O4	0.498	-1.375	0.000
H5	-1.272	-0.501	0.000
H6	0.227	1.572	0.884
H7	0.227	1.572	-0.884
H8	2.017	-0.001	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5100	1.4299	2.3835	1.9338	1.1016	1.1016	2.2320
C2	1.5100		2.4059	1.2323	2.2298	2.1265	2.1265	1.0985
O3	1.4299	2.4059		2.6330	1.0008	2.1070	2.1070	3.4070
O4	2.3835	1.2323	2.6330		1.9738	3.0889	3.0889	2.0477
H5	1.9338	2.2298	1.0008	1.9738		2.7067	2.7067	3.3259
H6	1.1016	2.1265	2.1070	3.0889	2.7067		1.7689	2.5415
H7	1.1016	2.1265	2.1070	3.0889	2.7067	1.7689		2.5415
H8	2.2320	1.0985	3.4070	2.0477	3.3259	2.5415	2.5415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.384	C1	C2	H8	116.782
C1	O3	H5	104.016	C2	C1	O3	109.808
C2	C1	H6	108.002	C2	C1	H7	108.002
O3	C1	H6	112.021	O3	C1	H7	112.021
O4	C2	H8	122.834	H6	C1	H7	106.804

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

using model chemistry: mPW1PW91/3-21G

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	-0.240
2	C	0.194
3	O	-0.582
4	O	-0.424
5	H	0.362
6	H	0.239
7	H	0.239
8	H	0.212

	x	y	z	Total
	2.411	1.167	0.000	2.678
CHELPG
AIM
ESP

	x	y	z
x	4.007	0.305	0.000
y	0.305	4.507	0.000
z	0.000	0.000	2.312

<r²>	72.575
(<r²>)^1/2	8.519

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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