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	hartrees
Energy at 0K	-226.602017
Energy at 298.15K	-226.607250
Nuclear repulsion energy	119.936698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3059	47.70
2	A'	2941	2941	68.79
3	A'	2868	2868	16.17
4	A'	1682	1682	58.64
5	A'	1485	1485	99.50
6	A'	1456	1456	76.23
7	A'	1348	1348	17.58
8	A'	1261	1261	50.10
9	A'	1095	1095	55.73
10	A'	875	875	43.58
11	A'	783	783	2.80
12	A'	357	357	27.70
13	A"	2874	2874	22.92
14	A"	1184	1184	15.80
15	A"	1081	1081	0.01
16	A"	737	737	1.46
17	A"	638	638	79.13
18	A"	272	272	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.954	0.000
C2	0.937	-0.213	0.000
O3	-1.324	0.472	0.000
O4	0.452	-1.354	0.000
H5	-1.174	-0.547	0.000
H6	0.252	1.583	0.889
H7	0.252	1.583	-0.889
H8	2.029	-0.014	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.4964	1.4094	2.3519	1.9057	1.1177	1.1177	2.2480
C2	1.4964		2.3623	1.2401	2.1372	2.1175	2.1175	1.1099
O3	1.4094	2.3623		2.5470	1.0296	2.1235	2.1235	3.3880
O4	2.3519	1.2401	2.5470		1.8151	3.0749	3.0749	2.0694
H5	1.9057	2.1372	1.0296	1.8151		2.7129	2.7129	3.2469
H6	1.1177	2.1175	2.1235	3.0749	2.7129		1.7785	2.5491
H7	1.1177	2.1175	2.1235	3.0749	2.7129	1.7785		2.5491
H8	2.2480	1.1099	3.3880	2.0694	3.2469	2.5491	2.5491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	118.216	C1	C2	H8	118.446
C1	O3	H5	101.636	C2	C1	O3	108.738
C2	C1	H6	107.307	C2	C1	H7	107.307
O3	C1	H6	113.844	O3	C1	H7	113.844
O4	C2	H8	123.338	H6	C1	H7	105.420

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

using model chemistry: SVWN/3-21G*

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	-0.260
2	C	0.136
3	O	-0.528
4	O	-0.363
5	H	0.336
6	H	0.235
7	H	0.235
8	H	0.210

	x	y	z	Total
	2.421	1.049	0.000	2.638
CHELPG
AIM
ESP

	x	y	z
x	4.398	0.178	0.000
y	0.178	4.833	0.000
z	0.000	0.000	2.427

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/3-21G*

States and conformations

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