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	hartrees
Energy at 0K	-227.700830
Energy at 298.15K	-227.705774
Nuclear repulsion energy	117.210072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3107	24.72
2	A'	2894	2875	96.19
3	A'	2870	2851	30.87
4	A'	1630	1619	53.51
5	A'	1501	1492	13.43
6	A'	1440	1431	120.39
7	A'	1366	1357	12.94
8	A'	1268	1259	38.50
9	A'	1008	1001	37.21
10	A'	802	797	46.03
11	A'	737	733	2.63
12	A'	298	297	24.41
13	A"	2882	2863	38.61
14	A"	1195	1187	10.59
15	A"	1077	1070	0.01
16	A"	743	738	0.05
17	A"	485	482	77.92
18	A"	219	218	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.965	0.000
C2	0.955	-0.231	0.000
O3	-1.379	0.512	0.000
O4	0.508	-1.397	0.000
H5	-1.278	-0.505	0.000
H6	0.240	1.587	0.891
H7	0.240	1.587	-0.891
H8	2.040	0.003	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5305	1.4514	2.4164	1.9483	1.1127	1.1127	2.2557
C2	1.5305		2.4490	1.2489	2.2497	2.1467	2.1467	1.1106
O3	1.4514	2.4490		2.6843	1.0221	2.1380	2.1380	3.4568
O4	2.4164	1.2489	2.6843		1.9966	3.1256	3.1256	2.0759
H5	1.9483	2.2497	1.0221	1.9966		2.7342	2.7342	3.3572
H6	1.1127	2.1467	2.1380	3.1256	2.7342		1.7822	2.5576
H7	1.1127	2.1467	2.1380	3.1256	2.7342	1.7822		2.5576
H8	2.2557	1.1106	3.4568	2.0759	3.3572	2.5576	2.5576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.448	C1	C2	H8	116.417
C1	O3	H5	102.542	C2	C1	O3	110.400
C2	C1	H6	107.566	C2	C1	H7	107.566
O3	C1	H6	112.310	O3	C1	H7	112.310
O4	C2	H8	123.135	H6	C1	H7	106.422

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

using model chemistry: BLYP/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	-0.185
2	C	0.190
3	O	-0.513
4	O	-0.373
5	H	0.318
6	H	0.198
7	H	0.198
8	H	0.168

	x	y	z	Total
	2.158	0.989	0.000	2.374
CHELPG
AIM
ESP

	x	y	z
x	4.440	0.225	0.000
y	0.225	4.812	0.000
z	0.000	0.000	2.387

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/3-21G*

States and conformations

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