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	hartrees
Energy at 0K	-225.944911
Energy at 298.15K	-225.949899
Nuclear repulsion energy	118.059729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3109	42.83
2	A'	3302	2902	16.56
3	A'	3270	2874	5.36
4	A'	1855	1631	20.59
5	A'	1716	1508	65.84
6	A'	1664	1463	2.02
7	A'	1423	1251	14.80
8	A'	1385	1217	25.87
9	A'	1169	1027	9.92
10	A'	943	829	9.93
11	A'	790	694	3.48
12	A'	345	303	25.33
13	A"	3352	2946	4.45
14	A"	1272	1118	0.12
15	A"	1107	973	0.74
16	A"	779	685	2.85
17	A"	650	572	57.83
18	A"	223	196	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.990	0.000
C2	0.969	-0.230	0.000
O3	-1.348	0.466	0.000
O4	0.447	-1.367	0.000
H5	-1.106	-0.541	0.000
H6	0.212	1.620	0.894
H7	0.212	1.620	-0.894
H8	2.073	-0.051	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5575	1.4459	2.3988	1.8889	1.1141	1.1141	2.3194
C2	1.5575		2.4187	1.2514	2.0982	2.1893	2.1893	1.1183
O3	1.4459	2.4187		2.5652	1.0359	2.1358	2.1358	3.4592
O4	2.3988	1.2514	2.5652		1.7588	3.1265	3.1265	2.0918
H5	1.8889	2.0982	1.0359	1.7588		2.6843	2.6843	3.2165
H6	1.1141	2.1893	2.1358	3.1265	2.6843		1.7887	2.6560
H7	1.1141	2.1893	2.1358	3.1265	2.6843	1.7887		2.6560
H8	2.3194	1.1183	3.4592	2.0918	3.2165	2.6560	2.6560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	116.882	C1	C2	H8	119.268
C1	O3	H5	97.757	C2	C1	O3	107.225
C2	C1	H6	108.930	C2	C1	H7	108.930
O3	C1	H6	112.447	O3	C1	H7	112.447
O4	C2	H8	123.850	H6	C1	H7	106.790

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

using model chemistry: mPW1PW91/STO-3G

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	-0.081
2	C	0.086
3	O	-0.270
4	O	-0.166
5	H	0.181
6	H	0.082
7	H	0.082
8	H	0.086

	x	y	z	Total
	2.096	0.445	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	2.438	0.224	0.000
y	0.224	2.980	0.000
z	0.000	0.000	1.190

<r²>	71.166
(<r²>)^1/2	8.436

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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