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	hartrees
Energy at 0K	-229.071788
Energy at 298.15K	-229.076786
Nuclear repulsion energy	120.294467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3591	67.49
2	A'	2996	2874	63.65
3	A'	2953	2833	60.45
4	A'	1831	1756	152.90
5	A'	1480	1420	23.69
6	A'	1448	1388	45.84
7	A'	1396	1339	25.72
8	A'	1312	1258	44.42
9	A'	1160	1113	90.83
10	A'	885	849	49.17
11	A'	775	743	9.92
12	A'	288	276	24.94
13	A"	3013	2890	19.12
14	A"	1258	1207	1.85
15	A"	1112	1067	0.19
16	A"	723	693	0.00
17	A"	436	418	84.30
18	A"	233	223	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.927	0.000
C2	0.920	-0.254	0.000
O3	-1.336	0.550	0.000
O4	0.501	-1.382	0.000
H5	-1.336	-0.417	0.000
H6	0.248	1.540	0.878
H7	0.248	1.540	-0.878
H8	2.004	-0.039	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.4969	1.3881	2.3621	1.8949	1.0996	1.0996	2.2245
C2	1.4969		2.3945	1.2026	2.2616	2.1077	2.1077	1.1053
O3	1.3881	2.3945		2.6650	0.9666	2.0644	2.0644	3.3911
O4	2.3621	1.2026	2.6650		2.0746	3.0614	3.0614	2.0154
H5	1.8949	2.2616	0.9666	2.0746		2.6668	2.6668	3.3612
H6	1.0996	2.1077	2.0644	3.0614	2.6668		1.7564	2.5195
H7	1.0996	2.1077	2.0644	3.0614	2.6668	1.7564		2.5195
H8	2.2245	1.1053	3.3911	2.0154	3.3612	2.5195	2.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.704	C1	C2	H8	116.678
C1	O3	H5	105.782	C2	C1	O3	112.137
C2	C1	H6	107.547	C2	C1	H7	107.547
O3	C1	H6	111.644	O3	C1	H7	111.644
O4	C2	H8	121.617	H6	C1	H7	106.000

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

using model chemistry: mPW1PW91/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	0.103
2	C	0.128
3	O	-0.332
4	O	-0.271
5	H	0.207
6	H	0.051
7	H	0.051
8	H	0.063

	x	y	z	Total
	1.881	1.424	0.000	2.359
CHELPG
AIM
ESP

	x	y	z
x	4.967	0.142	0.000
y	0.142	5.345	0.000
z	0.000	0.000	3.397

<r²>	72.125
(<r²>)^1/2	8.493

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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