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	hartrees
Energy at 0K	-228.867334
Energy at 298.15K	-228.872246
Nuclear repulsion energy	118.862330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3438	34.47
2	A'	3071	2929	81.73
3	A'	3039	2898	6.25
4	A'	1751	1670	96.68
5	A'	1526	1455	16.33
6	A'	1446	1379	49.68
7	A'	1424	1358	31.62
8	A'	1311	1251	68.31
9	A'	1114	1062	61.14
10	A'	901	859	58.87
11	A'	762	727	10.29
12	A'	307	293	23.93
13	A"	3073	2931	21.03
14	A"	1247	1189	6.34
15	A"	1126	1074	0.06
16	A"	766	730	0.12
17	A"	395	377	141.43
18	A"	188	179	17.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.941	0.000
C2	0.940	-0.225	0.000
O3	-1.356	0.516	0.000
O4	0.518	-1.384	0.000
H5	-1.373	-0.464	0.000
H6	0.209	1.563	0.881
H7	0.209	1.563	-0.881
H8	2.016	-0.009	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.4980	1.4212	2.3821	1.9650	1.0980	1.0980	2.2288
C2	1.4980		2.4130	1.2334	2.3260	2.1230	2.1230	1.0973
O3	1.4212	2.4130		2.6688	0.9803	2.0785	2.0785	3.4129
O4	2.3821	1.2334	2.6688		2.1033	3.0911	3.0911	2.0333
H5	1.9650	2.3260	0.9803	2.1033		2.7180	2.7180	3.4200
H6	1.0980	2.1230	2.0785	3.0911	2.7180		1.7613	2.5521
H7	1.0980	2.1230	2.0785	3.0911	2.7180	1.7613		2.5521
H8	2.2288	1.0973	3.4129	2.0333	3.4200	2.5521	2.5521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.105	C1	C2	H8	117.524
C1	O3	H5	108.418	C2	C1	O3	111.471
C2	C1	H6	108.752	C2	C1	H7	108.752
O3	C1	H6	110.533	O3	C1	H7	110.533
O4	C2	H8	121.372	H6	C1	H7	106.654

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

using model chemistry: B1B95/6-31G

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	-0.096
2	C	0.178
3	O	-0.629
4	O	-0.394
5	H	0.394
6	H	0.194
7	H	0.194
8	H	0.159

	x	y	z	Total
	2.398	1.443	0.000	2.798
CHELPG
AIM
ESP

	x	y	z
x	4.214	0.331	0.000
y	0.331	4.834	0.000
z	0.000	0.000	2.501

<r²>	73.303
(<r²>)^1/2	8.562

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

using model chemistry: B1B95/6-31G

States and conformations

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