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	hartrees
Energy at 0K	-227.807881
Energy at 298.15K	-227.812840
Nuclear repulsion energy	120.254520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4105	3738	88.53
2	A'	3163	2880	97.24
3	A'	3135	2855	25.48
4	A'	1979	1802	213.71
5	A'	1590	1448	9.34
6	A'	1568	1428	42.75
7	A'	1499	1365	23.34
8	A'	1387	1263	60.41
9	A'	1240	1129	90.91
10	A'	939	855	45.68
11	A'	812	740	22.49
12	A'	303	276	22.63
13	A"	3185	2900	29.71
14	A"	1361	1240	0.54
15	A"	1220	1111	0.23
16	A"	801	730	0.36
17	A"	351	319	102.02
18	A"	184	167	14.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.923	0.000
C2	0.917	-0.269	0.000
O3	-1.341	0.570	0.000
O4	0.519	-1.390	0.000
H5	-1.405	-0.375	0.000
H6	0.242	1.528	0.880
H7	0.242	1.528	-0.880
H8	1.994	-0.046	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5045	1.3865	2.3703	1.9134	1.0947	1.0947	2.2174
C2	1.5045		2.4086	1.1891	2.3250	2.1122	2.1122	1.1002
O3	1.3865	2.4086		2.7008	0.9469	2.0486	2.0486	3.3913
O4	2.3703	1.1891	2.7008		2.1750	3.0601	3.0601	1.9961
H5	1.9134	2.3250	0.9469	2.1750		2.6664	2.6664	3.4158
H6	1.0947	2.1122	2.0486	3.0601	2.6664		1.7596	2.5147
H7	1.0947	2.1122	2.0486	3.0601	2.6664	1.7596		2.5147
H8	2.2174	1.1002	3.3913	1.9961	3.4158	2.5147	2.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.846	C1	C2	H8	115.837
C1	O3	H5	108.706	C2	C1	O3	112.782
C2	C1	H6	107.663	C2	C1	H7	107.663
O3	C1	H6	110.759	O3	C1	H7	110.759
O4	C2	H8	121.317	H6	C1	H7	106.970

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

using model chemistry: HF/aug-cc-pVDZ

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	0.770
2	C	0.615
3	O	-0.662
4	O	-0.664
5	H	0.165
6	H	-0.060
7	H	-0.060
8	H	-0.103

	x	y	z	Total
	2.080	1.710	0.000	2.693
CHELPG
AIM
ESP

	x	y	z
x	4.830	0.191	0.000
y	0.191	5.256	0.000
z	0.000	0.000	3.639

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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