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	hartrees
Energy at 0K	-228.873464
Energy at 298.15K	-228.878410
Nuclear repulsion energy	119.270497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3506	57.26
2	A'	2889	2869	60.83
3	A'	2836	2816	79.19
4	A'	1733	1721	137.65
5	A'	1422	1412	34.33
6	A'	1389	1380	46.14
7	A'	1336	1327	25.21
8	A'	1260	1251	37.60
9	A'	1103	1096	80.17
10	A'	851	845	50.95
11	A'	748	743	6.06
12	A'	279	277	24.79
13	A"	2899	2879	19.27
14	A"	1199	1191	3.24
15	A"	1056	1048	0.23
16	A"	683	678	0.01
17	A"	455	452	70.65
18	A"	241	239	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.932	0.000
C2	0.928	-0.252	0.000
O3	-1.348	0.551	0.000
O4	0.502	-1.392	0.000
H5	-1.328	-0.430	0.000
H6	0.253	1.554	0.885
H7	0.253	1.554	-0.885
H8	2.023	-0.032	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5041	1.4009	2.3781	1.9022	1.1105	1.1105	2.2408
C2	1.5041		2.4136	1.2177	2.2625	2.1206	2.1206	1.1164
O3	1.4009	2.4136		2.6834	0.9818	2.0862	2.0862	3.4209
O4	2.3781	1.2177	2.6834		2.0671	3.0861	3.0861	2.0401
H5	1.9022	2.2625	0.9818	2.0671		2.6867	2.6867	3.3737
H6	1.1105	2.1206	2.0862	3.0861	2.6867		1.7692	2.5355
H7	1.1105	2.1206	2.0862	3.0861	2.6867	1.7692		2.5355
H8	2.2408	1.1164	3.4209	2.0401	3.3737	2.5355	2.5355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.431	C1	C2	H8	116.768
C1	O3	H5	104.571	C2	C1	O3	112.320
C2	C1	H6	107.447	C2	C1	H7	107.447
O3	C1	H6	111.823	O3	C1	H7	111.823
O4	C2	H8	121.801	H6	C1	H7	105.612

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.078
2	C	0.095
3	O	-0.310
4	O	-0.238
5	H	0.200
6	H	0.059
7	H	0.059
8	H	0.057

	x	y	z	Total
	1.767	1.361	0.000	2.230
CHELPG
AIM
ESP

	x	y	z
x	5.441	0.074	0.000
y	0.074	5.735	0.000
z	0.000	0.000	3.554

<r²>	73.137
(<r²>)^1/2	8.552

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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