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	hartrees
Energy at 0K	-225.725309
Energy at 298.15K	-225.730327
Nuclear repulsion energy	117.322250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	2921	21.80
2	A'	3150	2877	63.43
3	A'	3102	2834	8.45
4	A'	1772	1619	46.92
5	A'	1665	1522	44.09
6	A'	1593	1455	2.90
7	A'	1348	1232	14.46
8	A'	1305	1192	16.53
9	A'	1103	1007	10.02
10	A'	888	812	11.64
11	A'	773	706	0.21
12	A'	400	365	22.25
13	A"	3174	2900	8.50
14	A"	1208	1104	0.66
15	A"	1043	953	0.42
16	A"	738	674	46.13
17	A"	721	659	0.84
18	A"	242	221	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.002	0.000
C2	0.980	-0.225	0.000
O3	-1.348	0.456	0.000
O4	0.427	-1.370	0.000
H5	-1.054	-0.568	0.000
H6	0.222	1.640	0.902
H7	0.222	1.640	-0.902
H8	2.097	-0.065	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5705	1.4541	2.4100	1.8913	1.1266	1.1266	2.3528
C2	1.5705		2.4259	1.2719	2.0634	2.2060	2.2060	1.1279
O3	1.4541	2.4259		2.5465	1.0659	2.1628	2.1628	3.4840
O4	2.4100	1.2719	2.5465		1.6840	3.1488	3.1488	2.1195
H5	1.8913	2.0634	1.0659	1.6840		2.7051	2.7051	3.1911
H6	1.1266	2.2060	2.1628	3.1488	2.7051		1.8032	2.6901
H7	1.1266	2.2060	2.1628	3.1488	2.7051	1.8032		2.6901
H8	2.3528	1.1279	3.4840	2.1195	3.1911	2.6901	2.6901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	115.565	C1	C2	H8	120.479
C1	O3	H5	96.049	C2	C1	O3	106.590
C2	C1	H6	108.638	C2	C1	H7	108.638
O3	C1	H6	113.265	O3	C1	H7	113.265
O4	C2	H8	123.956	H6	C1	H7	106.315

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

using model chemistry: PBEPBE/STO-3G

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	-0.089
2	C	0.068
3	O	-0.249
4	O	-0.139
5	H	0.160
6	H	0.081
7	H	0.081
8	H	0.087

	x	y	z	Total
	2.121	0.371	0.000	2.154
CHELPG
AIM
ESP

	x	y	z
x	2.801	-0.009	0.000
y	-0.009	3.294	0.000
z	0.000	0.000	1.228

<r²>	71.401
(<r²>)^1/2	8.450

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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