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	hartrees
Energy at 0K	-225.882774
Energy at 298.15K	-225.887696
Nuclear repulsion energy	116.343238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2911	24.02
2	A'	3103	2871	66.23
3	A'	3068	2838	10.77
4	A'	1736	1606	47.18
5	A'	1638	1516	38.43
6	A'	1589	1470	2.81
7	A'	1339	1239	14.92
8	A'	1296	1199	14.07
9	A'	1060	981	8.31
10	A'	856	792	11.32
11	A'	753	696	0.38
12	A'	378	350	22.25
13	A"	3142	2907	11.54
14	A"	1197	1107	0.49
15	A"	1034	957	0.64
16	A"	720	666	7.00
17	A"	691	639	37.97
18	A"	227	210	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.011	0.000
C2	0.990	-0.229	0.000
O3	-1.364	0.460	0.000
O4	0.439	-1.380	0.000
H5	-1.078	-0.571	0.000
H6	0.215	1.650	0.905
H7	0.215	1.650	-0.905
H8	2.109	-0.065	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5868	1.4709	2.4313	1.9145	1.1283	1.1283	2.3680
C2	1.5868		2.4527	1.2763	2.0962	2.2248	2.2248	1.1310
O3	1.4709	2.4527		2.5764	1.0701	2.1738	2.1738	3.5126
O4	2.4313	1.2763	2.5764		1.7195	3.1701	3.1701	2.1256
H5	1.9145	2.0962	1.0701	1.7195		2.7242	2.7242	3.2271
H6	1.1283	2.2248	2.1738	3.1701	2.7242		1.8102	2.7111
H7	1.1283	2.2248	2.1738	3.1701	2.7242	1.8102		2.7111
H8	2.3680	1.1310	3.5126	2.1256	3.2271	2.7111	2.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	115.820	C1	C2	H8	120.287
C1	O3	H5	96.503	C2	C1	O3	106.610
C2	C1	H6	108.883	C2	C1	H7	108.883
O3	C1	H6	112.849	O3	C1	H7	112.849
O4	C2	H8	123.893	H6	C1	H7	106.679

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

using model chemistry: BLYP/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	-0.073
2	C	0.079
3	O	-0.243
4	O	-0.142
5	H	0.153
6	H	0.073
7	H	0.073
8	H	0.080

	x	y	z	Total
	2.079	0.361	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	2.828	0.044	0.000
y	0.044	3.309	0.000
z	0.000	0.000	1.254

<r²>	72.534
(<r²>)^1/2	8.517

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

using model chemistry: BLYP/STO-3G

States and conformations

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