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	hartrees
Energy at 0K	-224.771985
Energy at 298.15K	-224.776630
Nuclear repulsion energy	118.173478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4197	3427	0.89
2	A'	3569	2914	13.38
3	A'	3546	2895	2.58
4	A'	2104	1718	23.52
5	A'	1816	1483	0.17
6	A'	1762	1439	32.20
7	A'	1595	1302	4.97
8	A'	1545	1262	44.77
9	A'	1314	1073	8.56
10	A'	1035	845	8.25
11	A'	819	668	12.11
12	A'	274	224	12.79
13	A"	3647	2978	2.67
14	A"	1419	1159	0.21
15	A"	1224	999	2.27
16	A"	862	704	0.00
17	A"	342	279	73.60
18	A"	120	98	12.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.959	0.000
C2	0.954	-0.260	0.000
O3	-1.368	0.537	0.000
O4	0.507	-1.393	0.000
H5	-1.295	-0.453	0.000
H6	0.215	1.574	0.883
H7	0.215	1.574	-0.883
H8	2.034	-0.040	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5473	1.4314	2.4053	1.9155	1.0975	1.0975	2.2654
C2	1.5473		2.4542	1.2177	2.2565	2.1653	2.1653	1.1022
O3	1.4314	2.4542		2.6900	0.9924	2.0880	2.0880	3.4499
O4	2.4053	1.2177	2.6900		2.0317	3.1090	3.1090	2.0400
H5	1.9155	2.2565	0.9924	2.0317		2.6770	2.6770	3.3538
H6	1.0975	2.1653	2.0880	3.1090	2.6770		1.7662	2.5870
H7	1.0975	2.1653	2.0880	3.1090	2.6770	1.7662		2.5870
H8	2.2654	1.1022	3.4499	2.0400	3.3538	2.5870	2.5870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.429	C1	C2	H8	116.523
C1	O3	H5	102.922	C2	C1	O3	110.899
C2	C1	H6	108.723	C2	C1	H7	108.723
O3	C1	H6	110.616	O3	C1	H7	110.616
O4	C2	H8	123.047	H6	C1	H7	107.158

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

using model chemistry: HF/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	-0.023
2	C	0.136
3	O	-0.292
4	O	-0.214
5	H	0.196
6	H	0.067
7	H	0.067
8	H	0.062

	x	y	z	Total
	1.814	0.580	0.000	1.905
CHELPG
AIM
ESP

	x	y	z
x	2.172	0.378	0.000
y	0.378	2.872	0.000
z	0.000	0.000	1.151

<r²>	72.883
(<r²>)^1/2	8.537

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

using model chemistry: HF/STO-3G

States and conformations

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