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	hartrees
Energy at 0K	-228.945180
Energy at 298.15K	-228.950122
Nuclear repulsion energy	120.222326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3502	66.04
2	A'	3022	2869	82.72
3	A'	2999	2847	37.41
4	A'	1856	1762	134.85
5	A'	1515	1438	19.96
6	A'	1473	1398	76.51
7	A'	1413	1342	26.16
8	A'	1328	1260	43.35
9	A'	1173	1114	87.46
10	A'	894	848	44.52
11	A'	774	735	9.33
12	A'	313	298	23.21
13	A"	3037	2883	29.47
14	A"	1257	1193	3.11
15	A"	1120	1063	0.08
16	A"	731	694	0.23
17	A"	417	396	95.02
18	A"	198	188	6.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.934	0.000
C2	0.923	-0.251	0.000
O3	-1.331	0.540	0.000
O4	0.490	-1.380	0.000
H5	-1.311	-0.433	0.000
H6	0.243	1.551	0.880
H7	0.243	1.551	-0.880
H8	2.010	-0.048	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5023	1.3878	2.3648	1.8940	1.1016	1.1016	2.2370
C2	1.5023		2.3888	1.2088	2.2419	2.1176	2.1176	1.1055
O3	1.3878	2.3888		2.6454	0.9730	2.0669	2.0669	3.3920
O4	2.3648	1.2088	2.6454		2.0346	3.0696	3.0696	2.0209
H5	1.8940	2.2419	0.9730	2.0346		2.6692	2.6692	3.3434
H6	1.1016	2.1176	2.0669	3.0696	2.6692		1.7596	2.5403
H7	1.1016	2.1176	2.0669	3.0696	2.6692	1.7596		2.5403
H8	2.2370	1.1055	3.3920	2.0209	3.3434	2.5403	2.5403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.062	C1	C2	H8	117.331
C1	O3	H5	105.348	C2	C1	O3	111.427
C2	C1	H6	107.832	C2	C1	H7	107.832
O3	C1	H6	111.742	O3	C1	H7	111.742
O4	C2	H8	121.607	H6	C1	H7	105.996

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	-0.105
2	C	0.210
3	O	-0.633
4	O	-0.396
5	H	0.425
6	H	0.177
7	H	0.177
8	H	0.145

	x	y	z	Total
	2.032	1.236	0.000	2.379
CHELPG
AIM
ESP

	x	y	z
x	4.365	0.238	0.000
y	0.238	4.796	0.000
z	0.000	0.000	2.775

<r²>	71.819
(<r²>)^1/2	8.475

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)