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	hartrees
Energy at 0K	-227.504969
Energy at 298.15K	-227.510003
Nuclear repulsion energy	117.909160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3098	32.76
2	A'	2915	2888	98.26
3	A'	2883	2857	14.00
4	A'	1643	1628	55.28
5	A'	1488	1475	18.44
6	A'	1446	1433	125.91
7	A'	1358	1345	14.07
8	A'	1263	1251	42.65
9	A'	1037	1028	40.72
10	A'	829	822	45.87
11	A'	749	742	2.76
12	A'	306	303	26.26
13	A"	2894	2868	31.75
14	A"	1191	1180	12.48
15	A"	1075	1065	0.00
16	A"	739	732	0.40
17	A"	528	523	79.91
18	A"	236	234	3.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.963	0.000
C2	0.950	-0.224	0.000
O3	-1.364	0.500	0.000
O4	0.491	-1.386	0.000
H5	-1.242	-0.516	0.000
H6	0.243	1.587	0.892
H7	0.243	1.587	-0.892
H8	2.038	-0.000	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5207	1.4405	2.4003	1.9323	1.1149	1.1149	2.2540
C2	1.5207		2.4240	1.2487	2.2114	2.1391	2.1391	1.1110
O3	1.4405	2.4240		2.6452	1.0232	2.1352	2.1352	3.4379
O4	2.4003	1.2487	2.6452		1.9397	3.1139	3.1139	2.0765
H5	1.9323	2.2114	1.0232	1.9397		2.7251	2.7251	3.3205
H6	1.1149	2.1391	2.1352	3.1139	2.7251		1.7833	2.5564
H7	1.1149	2.1391	2.1352	3.1139	2.7251	1.7833		2.5564
H8	2.2540	1.1110	3.4379	2.0765	3.3205	2.5564	2.5564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	119.837	C1	C2	H8	116.990
C1	O3	H5	101.978	C2	C1	O3	109.853
C2	C1	H6	107.511	C2	C1	H7	107.511
O3	C1	H6	112.730	O3	C1	H7	112.730
O4	C2	H8	123.174	H6	C1	H7	106.216

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

using model chemistry: PBEPBE/3-21G

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	-0.240
2	C	0.166
3	O	-0.525
4	O	-0.378
5	H	0.332
6	H	0.225
7	H	0.225
8	H	0.195

	x	y	z	Total
	2.258	1.036	0.000	2.484
CHELPG
AIM
ESP

	x	y	z
x	4.426	0.199	0.000
y	0.199	4.835	0.000
z	0.000	0.000	2.403

<r²>	73.369
(<r²>)^1/2	8.566

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

using model chemistry: PBEPBE/3-21G

States and conformations

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