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	hartrees
Energy at 0K	-228.775792
Energy at 298.15K	-228.780681
HF Energy	-228.775792
Nuclear repulsion energy	119.047868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3401	54.83
2	A'	2900	2853	89.20
3	A'	2876	2829	46.89
4	A'	1751	1722	119.97
5	A'	1461	1437	38.67
6	A'	1424	1400	72.14
7	A'	1358	1335	23.86
8	A'	1277	1256	33.38
9	A'	1119	1100	75.60
10	A'	859	844	46.20
11	A'	753	740	4.71
12	A'	298	293	23.94
13	A"	2905	2857	30.59
14	A"	1201	1181	4.68
15	A"	1067	1049	0.11
16	A"	691	679	0.14
17	A"	438	431	78.38
18	A"	205	202	4.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.940	0.000
C2	0.932	-0.251	0.000
O3	-1.344	0.546	0.000
O4	0.491	-1.394	0.000
H5	-1.301	-0.442	0.000
H6	0.252	1.567	0.887
H7	0.252	1.567	-0.887
H8	2.031	-0.043	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5125	1.4004	2.3852	1.8988	1.1151	1.1151	2.2567
C2	1.5125		2.4112	1.2252	2.2415	2.1340	2.1340	1.1185
O3	1.4004	2.4112		2.6698	0.9893	2.0920	2.0920	3.4258
O4	2.3852	1.2252	2.6698		2.0288	3.1001	3.1001	2.0487
H5	1.8988	2.2415	0.9893	2.0288		2.6904	2.6904	3.3562
H6	1.1151	2.1340	2.0920	3.1001	2.6904		1.7745	2.5582
H7	1.1151	2.1340	2.0920	3.1001	2.6904	1.7745		2.5582
H8	2.2567	1.1185	3.4258	2.0487	3.3562	2.5582	2.5582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.847	C1	C2	H8	117.336
C1	O3	H5	103.900	C2	C1	O3	111.681
C2	C1	H6	107.655	C2	C1	H7	107.655
O3	C1	H6	112.039	O3	C1	H7	112.039
O4	C2	H8	121.817	H6	C1	H7	105.433

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

using model chemistry: PBEPBEultrafine/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	-0.118
2	C	0.184
3	O	-0.582
4	O	-0.358
5	H	0.398
6	H	0.172
7	H	0.172
8	H	0.134

	x	y	z	Total
	1.900	1.171	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	4.768	0.153	-0.002
y	0.153	5.126	-0.001
z	-0.002	-0.001	2.864

<r²>	72.915
(<r²>)^1/2	8.539

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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