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	hartrees
Energy at 0K	-229.051579
Energy at 298.15K	-229.056396
Nuclear repulsion energy	118.453077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3525	48.10
2	A'	2877	2866	59.62
3	A'	2814	2803	100.12
4	A'	1713	1706	135.89
5	A'	1435	1429	23.28
6	A'	1399	1393	65.22
7	A'	1347	1341	22.61
8	A'	1258	1253	37.47
9	A'	1070	1066	68.58
10	A'	824	821	53.65
11	A'	741	738	6.43
12	A'	283	282	23.18
13	A"	2880	2869	32.03
14	A"	1199	1194	3.74
15	A"	1064	1060	0.17
16	A"	694	691	0.06
17	A"	396	395	76.96
18	A"	193	192	7.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.939	0.000
C2	0.937	-0.258	0.000
O3	-1.363	0.559	0.000
O4	0.513	-1.402	0.000
H5	-1.351	-0.422	0.000
H6	0.249	1.558	0.887
H7	0.249	1.558	-0.887
H8	2.031	-0.035	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5192	1.4149	2.3960	1.9177	1.1101	1.1101	2.2527
C2	1.5192		2.4400	1.2199	2.2934	2.1347	2.1347	1.1173
O3	1.4149	2.4400		2.7136	0.9812	2.0936	2.0936	3.4458
O4	2.3960	1.2199	2.7136		2.1058	3.1013	3.1013	2.0426
H5	1.9177	2.2934	0.9812	2.1058		2.6960	2.6960	3.4044
H6	1.1101	2.1347	2.0936	3.1013	2.6960		1.7738	2.5501
H7	1.1101	2.1347	2.0936	3.1013	2.6960	1.7738		2.5501
H8	2.2527	1.1173	3.4458	2.0426	3.4044	2.5501	2.5501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.644	C1	C2	H8	116.569
C1	O3	H5	104.878	C2	C1	O3	112.479
C2	C1	H6	107.538	C2	C1	H7	107.538
O3	C1	H6	111.452	O3	C1	H7	111.452
O4	C2	H8	121.787	H6	C1	H7	106.055

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

using model chemistry: BLYP/6-311G**

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	-0.002
2	C	0.097
3	O	-0.368
4	O	-0.262
5	H	0.230
6	H	0.113
7	H	0.113
8	H	0.078

	x	y	z	Total
	1.867	1.263	0.000	2.254
CHELPG
AIM
ESP

	x	y	z
x	5.085	0.172	0.000
y	0.172	5.376	0.000
z	0.000	0.000	3.143

<r²>	74.206
(<r²>)^1/2	8.614

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

using model chemistry: BLYP/6-311G**

States and conformations

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