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	hartrees
Energy at 0K	-228.796152
Energy at 298.15K	-228.801120
Nuclear repulsion energy	119.193159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3437	71.49
2	A'	2878	2861	74.95
3	A'	2841	2824	69.98
4	A'	1739	1729	135.41
5	A'	1422	1414	75.00
6	A'	1382	1374	24.33
7	A'	1322	1315	24.76
8	A'	1259	1252	25.39
9	A'	1116	1109	78.53
10	A'	862	857	45.76
11	A'	752	748	5.13
12	A'	291	290	25.91
13	A"	2885	2868	31.03
14	A"	1185	1179	3.63
15	A"	1049	1043	0.13
16	A"	682	678	0.04
17	A"	475	472	61.01
18	A"	236	234	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.938	0.000
C2	0.929	-0.251	0.000
O3	-1.341	0.545	0.000
O4	0.484	-1.391	0.000
H5	-1.282	-0.444	0.000
H6	0.264	1.568	0.890
H7	0.264	1.568	-0.890
H8	2.037	-0.043	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5091	1.3978	2.3790	1.8850	1.1218	1.1218	2.2606
C2	1.5091		2.4059	1.2242	2.2200	2.1316	2.1316	1.1268
O3	1.3978	2.4059		2.6605	0.9899	2.1012	2.1012	3.4287
O4	2.3790	1.2242	2.6605		2.0043	3.0979	3.0979	2.0566
H5	1.8850	2.2200	0.9899	2.0043		2.6885	2.6885	3.3431
H6	1.1218	2.1316	2.1012	3.0979	2.6885		1.7802	2.5555
H7	1.1218	2.1316	2.1012	3.0979	2.6885	1.7802		2.5555
H8	2.2606	1.1268	3.4287	2.0566	3.3431	2.5555	2.5555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.647	C1	C2	H8	117.362
C1	O3	H5	102.934	C2	C1	O3	111.662
C2	C1	H6	107.318	C2	C1	H7	107.318
O3	C1	H6	112.551	O3	C1	H7	112.551
O4	C2	H8	121.991	H6	C1	H7	105.018

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

using model chemistry: PBEPBE/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	0.092
2	C	0.084
3	O	-0.231
4	O	-0.181
5	H	0.135
6	H	0.046
7	H	0.046
8	H	0.009

	x	y	z	Total
	1.751	1.170	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	4.966	0.158	0.000
y	0.158	5.250	0.000
z	0.000	0.000	3.009

<r²>	72.684
(<r²>)^1/2	8.525

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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