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	hartrees
Energy at 0K	-225.912013
Energy at 298.15K	-225.916997
Nuclear repulsion energy	117.821529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3071	48.60
2	A'	3270	2894	18.62
3	A'	3236	2864	5.73
4	A'	1832	1621	22.16
5	A'	1707	1511	65.74
6	A'	1652	1462	2.11
7	A'	1409	1247	15.65
8	A'	1370	1212	23.49
9	A'	1151	1018	9.84
10	A'	929	823	10.31
11	A'	785	694	2.88
12	A'	351	310	25.58
13	A"	3317	2935	5.27
14	A"	1260	1115	0.17
15	A"	1095	969	0.70
16	A"	771	682	3.37
17	A"	660	584	54.87
18	A"	224	199	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.993	0.000
C2	0.972	-0.229	0.000
O3	-1.349	0.464	0.000
O4	0.445	-1.368	0.000
H5	-1.099	-0.546	0.000
H6	0.212	1.625	0.896
H7	0.212	1.625	-0.896
H8	2.079	-0.053	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5617	1.4495	2.4033	1.8919	1.1165	1.1165	2.3272
C2	1.5617		2.4226	1.2552	2.0954	2.1949	2.1949	1.1206
O3	1.4495	2.4226		2.5647	1.0409	2.1420	2.1420	3.4668
O4	2.4033	1.2552	2.5647		1.7495	3.1332	3.1332	2.0971
H5	1.8919	2.0954	1.0409	1.7495		2.6901	2.6901	3.2160
H6	1.1165	2.1949	2.1420	3.1332	2.6901		1.7921	2.6653
H7	1.1165	2.1949	2.1420	3.1332	2.6901	1.7921		2.6653
H8	2.3272	1.1206	3.4668	2.0971	3.2160	2.6653	2.6653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	116.698	C1	C2	H8	119.459
C1	O3	H5	97.515	C2	C1	O3	107.069
C2	C1	H6	108.947	C2	C1	H7	108.947
O3	C1	H6	112.531	O3	C1	H7	112.531
O4	C2	H8	123.843	H6	C1	H7	106.744

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

using model chemistry: B3PW91/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	0.084
3	O	-0.266
4	O	-0.162
5	H	0.177
6	H	0.081
7	H	0.081
8	H	0.086

	x	y	z	Total
	2.102	0.429	0.000	2.146
CHELPG
AIM
ESP

	x	y	z
x	2.486	0.206	0.000
y	0.206	3.019	0.000
z	0.000	0.000	1.199

<r²>	71.327
(<r²>)^1/2	8.446

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

using model chemistry: B3PW91/STO-3G

States and conformations

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