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	hartrees
Energy at 0K	-228.809432
Energy at 298.15K	-228.814321
HF Energy	-228.607133
Nuclear repulsion energy	119.395766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3480	58.50
2	A'	3033	2879	79.76
3	A'	3011	2858	40.41
4	A'	1797	1706	104.68
5	A'	1537	1459	11.89
6	A'	1485	1410	88.13
7	A'	1423	1351	16.39
8	A'	1332	1264	49.59
9	A'	1152	1093	71.28
10	A'	887	842	47.27
11	A'	771	731	9.68
12	A'	308	292	22.80
13	A"	3050	2895	31.30
14	A"	1264	1200	3.16
15	A"	1131	1073	0.14
16	A"	745	707	0.38
17	A"	401	381	94.88
18	A"	175	166	9.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.934	0.000
C2	-0.932	0.272	0.000
O3	1.354	-0.582	0.000
O4	-0.513	1.409	0.000
H5	1.363	0.388	0.000
H6	-0.240	-1.544	0.883
H7	-0.240	-1.544	-0.883
H8	-2.020	0.053	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5243	1.3995	2.3986	1.8988	1.0995	1.0995	2.2478
C2	1.5243		2.4408	1.2116	2.2982	2.1344	2.1344	1.1093
O3	1.3995	2.4408		2.7299	0.9697	2.0611	2.0611	3.4332
O4	2.3986	1.2116	2.7299		2.1364	3.0942	3.0942	2.0267
H5	1.8988	2.2982	0.9697	2.1364		2.6613	2.6613	3.3993
H6	1.0995	2.1344	2.0611	3.0942	2.6613		1.7654	2.5485
H7	1.0995	2.1344	2.0611	3.0942	2.6613	1.7654		2.5485
H8	2.2478	1.1093	3.4332	2.0267	3.3993	2.5485	2.5485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.082	C1	C2	H8	116.306
C1	O3	H5	105.090	C2	C1	O3	113.124
C2	C1	H6	107.776	C2	C1	H7	107.776
O3	C1	H6	110.557	O3	C1	H7	110.557
O4	C2	H8	121.612	H6	C1	H7	106.792

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

using model chemistry: B2PLYP/6-31G*

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	-0.075
2	C	0.213
3	O	-0.645
4	O	-0.388
5	H	0.423
6	H	0.166
7	H	0.166
8	H	0.140

	x	y	z	Total
	-2.074	-1.201	0.000	2.397
CHELPG
AIM
ESP

	x	y	z
x	4.345	0.270	0.000
y	0.270	4.779	0.000
z	0.000	0.000	2.752

<r²>	72.870
(<r²>)^1/2	8.536

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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