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	hartrees
Energy at 0K	-229.010606
Energy at 298.15K	-229.015430
Nuclear repulsion energy	117.256666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3473	25.95
2	A'	3037	2919	112.14
3	A'	3016	2899	6.95
4	A'	1686	1621	104.57
5	A'	1496	1438	19.99
6	A'	1419	1364	51.31
7	A'	1398	1344	15.93
8	A'	1280	1230	72.52
9	A'	1087	1045	61.16
10	A'	867	834	54.39
11	A'	743	715	8.96
12	A'	273	263	24.63
13	A"	3062	2943	27.91
14	A"	1228	1180	6.20
15	A"	1107	1064	0.30
16	A"	750	721	1.12
17	A"	384	369	154.58
18	A"	194	186	16.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.947	0.000
C2	0.952	-0.236	0.000
O3	-1.381	0.543	0.000
O4	0.538	-1.411	0.000
H5	-1.428	-0.442	0.000
H6	0.213	1.564	0.888
H7	0.213	1.564	-0.888
H8	2.032	-0.002	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5181	1.4389	2.4181	1.9917	1.1023	1.1023	2.2426
C2	1.5181		2.4595	1.2457	2.3889	2.1388	2.1388	1.1052
O3	1.4389	2.4595		2.7386	0.9855	2.0912	2.0912	3.4563
O4	2.4181	1.2457	2.7386		2.1922	3.1217	3.1217	2.0534
H5	1.9917	2.3889	0.9855	2.1922		2.7397	2.7397	3.4880
H6	1.1023	2.1388	2.0912	3.1217	2.7397		1.7755	2.5593
H7	1.1023	2.1388	2.0912	3.1217	2.7397	1.7755		2.5593
H8	2.2426	1.1052	3.4563	2.0534	3.4880	2.5593	2.5593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.769	C1	C2	H8	116.618
C1	O3	H5	109.039	C2	C1	O3	112.531
C2	C1	H6	108.372	C2	C1	H7	108.372
O3	C1	H6	110.054	O3	C1	H7	110.054
O4	C2	H8	121.613	H6	C1	H7	107.295

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

using model chemistry: B3LYP/LANL2DZ

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	-0.255
2	C	-0.015
3	O	-0.474
4	O	-0.241
5	H	0.368
6	H	0.217
7	H	0.217
8	H	0.183

	x	y	z	Total
	2.484	1.649	0.000	2.982
CHELPG
AIM
ESP

	x	y	z
x	4.150	0.176	0.000
y	0.176	4.877	0.000
z	0.000	0.000	2.545

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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