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	hartrees
Energy at 0K	-228.965883
Energy at 298.15K	-228.970844
HF Energy	-228.704424
Nuclear repulsion energy	119.729015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3573	64.24
2	A'	3006	2884	61.41
3	A'	2964	2843	64.89
4	A'	1778	1706	123.26
5	A'	1496	1435	16.44
6	A'	1453	1394	55.38
7	A'	1402	1345	17.65
8	A'	1310	1257	48.23
9	A'	1140	1094	76.69
10	A'	877	841	50.43
11	A'	768	736	10.25
12	A'	291	279	23.33
13	A"	3027	2904	20.82
14	A"	1262	1211	2.00
15	A"	1116	1071	0.33
16	A"	734	704	0.01
17	A"	415	398	83.07
18	A"	218	209	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.928	0.000
C2	-0.929	0.273	0.000
O3	1.355	-0.585	0.000
O4	-0.517	1.405	0.000
H5	1.373	0.378	0.000
H6	-0.244	-1.532	0.880
H7	-0.244	-1.532	-0.880
H8	-2.012	0.052	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5181	1.3975	2.3890	1.8952	1.0948	1.0948	2.2373
C2	1.5181		2.4393	1.2039	2.3045	2.1217	2.1217	1.1051
O3	1.3975	2.4393		2.7316	0.9632	2.0560	2.0560	3.4259
O4	2.3890	1.2039	2.7316		2.1512	3.0777	3.0777	2.0155
H5	1.8952	2.3045	0.9632	2.1512		2.6531	2.6531	3.4005
H6	1.0948	2.1217	2.0560	3.0777	2.6531		1.7594	2.5312
H7	1.0948	2.1217	2.0560	3.0777	2.6531	1.7594		2.5312
H8	2.2373	1.1051	3.4259	2.0155	3.4005	2.5312	2.5312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.297	C1	C2	H8	116.166
C1	O3	H5	105.316	C2	C1	O3	113.508
C2	C1	H6	107.477	C2	C1	H7	107.477
O3	C1	H6	110.580	O3	C1	H7	110.580
O4	C2	H8	121.537	H6	C1	H7	106.936

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

using model chemistry: B2PLYP/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	0.063
2	C	0.097
3	O	-0.351
4	O	-0.262
5	H	0.219
6	H	0.072
7	H	0.072
8	H	0.090

	x	y	z	Total
	-1.928	-1.375	0.000	2.368
CHELPG
AIM
ESP

	x	y	z
x	4.972	0.173	0.000
y	0.173	5.346	0.000
z	0.000	0.000	3.397

<r²>	72.893
(<r²>)^1/2	8.538

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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