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	hartrees
Energy at 0K	-227.864037
Energy at 298.15K	-227.868993
HF Energy	-227.864037
Nuclear repulsion energy	120.650836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4099	3708	90.34
2	A'	3146	2846	88.66
3	A'	3112	2815	36.24
4	A'	1988	1799	216.23
5	A'	1610	1457	10.36
6	A'	1573	1423	40.15
7	A'	1516	1372	20.88
8	A'	1391	1258	60.18
9	A'	1244	1125	99.46
10	A'	930	841	47.38
11	A'	817	739	21.38
12	A'	304	275	22.39
13	A"	3160	2859	29.46
14	A"	1375	1244	0.41
15	A"	1229	1112	0.24
16	A"	804	728	0.41
17	A"	350	317	104.62
18	A"	189	171	12.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.921	0.000
C2	-0.914	0.272	0.000
O3	1.336	-0.572	0.000
O4	-0.518	1.387	0.000
H5	1.408	0.370	0.000
H6	-0.243	-1.523	0.874
H7	-0.243	-1.523	-0.874
H8	-1.985	0.049	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5033	1.3809	2.3648	1.9101	1.0884	1.0884	2.2094
C2	1.5033		2.4034	1.1827	2.3245	2.1064	2.1064	1.0939
O3	1.3809	2.4034		2.6964	0.9440	2.0397	2.0397	3.3786
O4	2.3648	1.1827	2.6964		2.1779	3.0500	3.0500	1.9855
H5	1.9101	2.3245	0.9440	2.1779		2.6589	2.6589	3.4085
H6	1.0884	2.1064	2.0397	3.0500	2.6589		1.7475	2.5040
H7	1.0884	2.1064	2.0397	3.0500	2.6589	1.7475		2.5040
H8	2.2094	1.0939	3.3786	1.9855	3.4085	2.5040	2.5040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.946	C1	C2	H8	115.681
C1	O3	H5	109.037	C2	C1	O3	112.810
C2	C1	H6	107.656	C2	C1	H7	107.656
O3	C1	H6	110.831	O3	C1	H7	110.831
O4	C2	H8	121.373	H6	C1	H7	106.797

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

using model chemistry: HF/daug-cc-pVTZ

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	0.232
2	C	-0.315
3	O	-1.095
4	O	-1.182
5	H	0.299
6	H	0.650
7	H	0.650
8	H	0.761

	x	y	z	Total
	-2.033	-1.676	0.000	2.635
CHELPG
AIM
ESP

	x	y	z
x	4.832	0.180	0.000
y	0.180	5.224	0.000
z	0.000	0.000	3.669

<r²>	72.684
(<r²>)^1/2	8.525

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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