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	hartrees
Energy at 0K	-227.762881
Energy at 298.15K	-227.767898
Nuclear repulsion energy	118.312385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3221	27.30
2	A'	3002	2896	87.40
3	A'	2978	2873	16.51
4	A'	1715	1655	60.85
5	A'	1544	1490	11.24
6	A'	1474	1422	119.50
7	A'	1415	1365	12.05
8	A'	1310	1264	49.17
9	A'	1060	1023	41.43
10	A'	839	810	47.05
11	A'	762	735	6.42
12	A'	306	296	25.38
13	A"	2995	2890	31.15
14	A"	1242	1198	8.60
15	A"	1120	1080	0.01
16	A"	778	751	0.09
17	A"	480	463	98.39
18	A"	217	210	5.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.958	0.000
C2	0.945	-0.229	0.000
O3	-1.365	0.506	0.000
O4	0.507	-1.384	0.000
H5	-1.288	-0.497	0.000
H6	0.230	1.574	0.885
H7	0.230	1.574	-0.885
H8	2.022	0.001	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5178	1.4378	2.3958	1.9428	1.1029	1.1029	2.2367
C2	1.5178		2.4243	1.2349	2.2493	2.1328	2.1328	1.1006
O3	1.4378	2.4243		2.6592	1.0051	2.1140	2.1140	3.4239
O4	2.3958	1.2349	2.6592		2.0018	3.1000	3.1000	2.0525
H5	1.9428	2.2493	1.0051	2.0018		2.7160	2.7160	3.3468
H6	1.1029	2.1328	2.1140	3.1000	2.7160		1.7703	2.5435
H7	1.1029	2.1328	2.1140	3.1000	2.7160	1.7703		2.5435
H8	2.2367	1.1006	3.4239	2.0525	3.3468	2.5435	2.5435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.654	C1	C2	H8	116.447
C1	O3	H5	103.955	C2	C1	O3	110.190
C2	C1	H6	107.899	C2	C1	H7	107.899
O3	C1	H6	111.950	O3	C1	H7	111.950
O4	C2	H8	122.899	H6	C1	H7	106.753

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

using model chemistry: B3LYP/3-21G

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	-0.193
2	C	0.208
3	O	-0.560
4	O	-0.409
5	H	0.344
6	H	0.213
7	H	0.213
8	H	0.185

	x	y	z	Total
	2.301	1.088	0.000	2.546
CHELPG
AIM
ESP

	x	y	z
x	4.097	0.307	0.000
y	0.307	4.553	0.000
z	0.000	0.000	2.318

<r²>	73.345
(<r²>)^1/2	8.564

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

using model chemistry: B3LYP/3-21G

States and conformations

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