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	hartrees
Energy at 0K	-228.885281
Energy at 298.15K	-228.890203
HF Energy	-228.885281
Nuclear repulsion energy	119.243384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3501	58.22
2	A'	2895	2860	59.72
3	A'	2843	2809	73.62
4	A'	1730	1709	143.48
5	A'	1417	1400	32.98
6	A'	1386	1370	40.35
7	A'	1336	1320	27.53
8	A'	1258	1243	36.85
9	A'	1102	1089	81.78
10	A'	851	841	52.20
11	A'	747	738	6.06
12	A'	275	272	24.55
13	A"	2905	2870	16.79
14	A"	1199	1185	3.69
15	A"	1055	1042	0.24
16	A"	680	672	0.01
17	A"	452	446	76.51
18	A"	238	235	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.930	0.000
C2	-0.932	0.274	0.000
O3	1.358	-0.586	0.000
O4	-0.516	1.409	0.000
H5	1.376	0.386	0.000
H6	-0.250	-1.541	0.887
H7	-0.250	-1.541	-0.887
H8	-2.026	0.049	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5228	1.4012	2.3957	1.9043	1.1060	1.1060	2.2504
C2	1.5228		2.4466	1.2091	2.3107	2.1325	2.1325	1.1171
O3	1.4012	2.4466		2.7376	0.9727	2.0704	2.0704	3.4436
O4	2.3957	1.2091	2.7376		2.1507	3.0924	3.0924	2.0326
H5	1.9043	2.3107	0.9727	2.1507		2.6733	2.6733	3.4188
H6	1.1060	2.1325	2.0704	3.0924	2.6733		1.7748	2.5437
H7	1.1060	2.1325	2.0704	3.0924	2.6733	1.7748		2.5437
H8	2.2504	1.1171	3.4436	2.0326	3.4188	2.5437	2.5437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.132	C1	C2	H8	116.113
C1	O3	H5	105.249	C2	C1	O3	113.527
C2	C1	H6	107.363	C2	C1	H7	107.363
O3	C1	H6	110.784	O3	C1	H7	110.784
O4	C2	H8	121.756	H6	C1	H7	106.704

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.106
2	C	0.083
3	O	-0.318
4	O	-0.256
5	H	0.199
6	H	0.063
7	H	0.063
8	H	0.060

	x	y	z	Total
	-1.787	-1.418	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	5.578	0.062	0.000
y	0.062	5.894	0.000
z	0.000	0.000	3.740

<r²>	73.316
(<r²>)^1/2	8.563

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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