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	hartrees
Energy at 0K	-227.819124
Energy at 298.15K	-227.823986
Nuclear repulsion energy	120.632095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4119	3725	63.26
2	A'	3182	2878	91.68
3	A'	3150	2849	53.18
4	A'	2007	1815	214.32
5	A'	1633	1477	7.48
6	A'	1593	1441	70.17
7	A'	1529	1383	24.80
8	A'	1407	1273	71.93
9	A'	1252	1132	92.76
10	A'	933	844	46.67
11	A'	821	742	23.46
12	A'	316	286	23.95
13	A"	3198	2892	48.51
14	A"	1376	1244	0.90
15	A"	1234	1116	0.07
16	A"	809	731	1.93
17	A"	331	299	119.30
18	A"	130	118	35.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.925	0.000
C2	0.917	-0.270	0.000
O3	-1.335	0.564	0.000
O4	0.515	-1.383	0.000
H5	-1.405	-0.376	0.000
H6	0.236	1.528	0.875
H7	0.236	1.528	-0.875
H8	1.990	-0.055	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5061	1.3831	2.3646	1.9151	1.0884	1.0884	2.2182
C2	1.5061		2.4016	1.1830	2.3247	2.1125	2.1125	1.0947
O3	1.3831	2.4016		2.6862	0.9428	2.0403	2.0403	3.3825
O4	2.3646	1.1830	2.6862		2.1687	3.0525	3.0525	1.9846
H5	1.9151	2.3247	0.9428	2.1687		2.6618	2.6618	3.4107
H6	1.0884	2.1125	2.0403	3.0525	2.6618		1.7491	2.5196
H7	1.0884	2.1125	2.0403	3.0525	2.6618	1.7491		2.5196
H8	2.2182	1.0947	3.3825	1.9846	3.4107	2.5196	2.5196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.665	C1	C2	H8	116.161
C1	O3	H5	109.386	C2	C1	O3	112.381
C2	C1	H6	107.934	C2	C1	H7	107.934
O3	C1	H6	110.722	O3	C1	H7	110.722
O4	C2	H8	121.174	H6	C1	H7	106.935

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

using model chemistry: HF/6-311G*

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	-0.140
2	C	0.151
3	O	-0.669
4	O	-0.394
5	H	0.444
6	H	0.213
7	H	0.213
8	H	0.181

	x	y	z	Total
	2.160	1.424	0.000	2.587
CHELPG
AIM
ESP

	x	y	z
x	3.955	0.355	0.000
y	0.355	4.517	0.000
z	0.000	0.000	2.767

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G*

States and conformations

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