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	hartrees
Energy at 0K	-229.035797
Energy at 298.15K	-229.040686
Nuclear repulsion energy	119.398241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3632	3488	53.93
2	A'	2987	2869	80.28
3	A'	2961	2844	48.90
4	A'	1819	1747	128.67
5	A'	1513	1453	17.24
6	A'	1467	1409	81.02
7	A'	1411	1355	21.88
8	A'	1318	1265	46.84
9	A'	1143	1097	75.81
10	A'	873	838	48.04
11	A'	768	737	8.62
12	A'	301	289	23.40
13	A"	2996	2877	33.75
14	A"	1251	1201	3.02
15	A"	1117	1072	0.04
16	A"	732	703	0.48
17	A"	406	390	90.83
18	A"	188	180	7.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.937	0.000
C2	0.929	-0.255	0.000
O3	-1.344	0.550	0.000
O4	0.501	-1.391	0.000
H5	-1.334	-0.427	0.000
H6	0.244	1.555	0.882
H7	0.244	1.555	-0.882
H8	2.017	-0.043	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5113	1.3990	2.3813	1.9085	1.1047	1.1047	2.2429
C2	1.5113		2.4115	1.2139	2.2700	2.1273	2.1273	1.1089
O3	1.3990	2.4115		2.6779	0.9770	2.0767	2.0767	3.4135
O4	2.3813	1.2139	2.6779		2.0731	3.0864	3.0864	2.0288
H5	1.9085	2.2700	0.9770	2.0731		2.6836	2.6836	3.3738
H6	1.1047	2.1273	2.0767	3.0864	2.6836		1.7643	2.5454
H7	1.1047	2.1273	2.0767	3.0864	2.6836	1.7643		2.5454
H8	2.2429	1.1089	3.4135	2.0288	3.3738	2.5454	2.5454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.428	C1	C2	H8	116.913
C1	O3	H5	105.502	C2	C1	O3	111.854
C2	C1	H6	107.811	C2	C1	H7	107.811
O3	C1	H6	111.549	O3	C1	H7	111.549
O4	C2	H8	121.659	H6	C1	H7	105.985

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

using model chemistry: B3LYP/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	-0.068
2	C	0.222
3	O	-0.619
4	O	-0.389
5	H	0.410
6	H	0.159
7	H	0.159
8	H	0.128

	x	y	z	Total
	1.978	1.220	0.000	2.324
CHELPG
AIM
ESP

	x	y	z
x	4.452	0.240	0.000
y	0.240	4.851	0.000
z	0.000	0.000	2.782

<r²>	72.867
(<r²>)^1/2	8.536

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

using model chemistry: B3LYP/6-31G*

States and conformations

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