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	hartrees
Energy at 0K	-229.007043
Energy at 298.15K	-229.011925
Nuclear repulsion energy	119.867237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3557	40.95
2	A'	2987	2876	67.29
3	A'	2942	2833	78.49
4	A'	1821	1753	154.76
5	A'	1490	1435	23.33
6	A'	1454	1400	69.54
7	A'	1399	1347	30.01
8	A'	1308	1259	47.71
9	A'	1152	1109	88.28
10	A'	875	842	49.11
11	A'	773	744	9.64
12	A'	296	285	25.04
13	A"	3001	2889	30.74
14	A"	1251	1205	3.10
15	A"	1110	1069	0.10
16	A"	720	693	0.12
17	A"	393	379	103.85
18	A"	188	181	12.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.930	0.000
C2	0.924	-0.256	0.000
O3	-1.340	0.552	0.000
O4	0.504	-1.386	0.000
H5	-1.352	-0.417	0.000
H6	0.244	1.547	0.881
H7	0.244	1.547	-0.881
H8	2.013	-0.046	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5034	1.3924	2.3704	1.9087	1.1026	1.1026	2.2368
C2	1.5034		2.4038	1.2058	2.2818	2.1186	2.1186	1.1090
O3	1.3924	2.4038		2.6750	0.9691	2.0673	2.0673	3.4057
O4	2.3704	1.2058	2.6750		2.0936	3.0733	3.0733	2.0186
H5	1.9087	2.2818	0.9691	2.0936		2.6793	2.6793	3.3854
H6	1.1026	2.1186	2.0673	3.0733	2.6793		1.7620	2.5380
H7	1.1026	2.1186	2.0673	3.0733	2.6793	1.7620		2.5380
H8	2.2368	1.1090	3.4057	2.0186	3.3854	2.5380	2.5380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.687	C1	C2	H8	116.978
C1	O3	H5	106.476	C2	C1	O3	112.159
C2	C1	H6	107.782	C2	C1	H7	107.782
O3	C1	H6	111.376	O3	C1	H7	111.376
O4	C2	H8	121.335	H6	C1	H7	106.079

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

using model chemistry: B3PW91/6-311G*

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	-0.221
2	C	0.058
3	O	-0.565
4	O	-0.302
5	H	0.401
6	H	0.225
7	H	0.225
8	H	0.179

	x	y	z	Total
	2.004	1.245	0.000	2.359
CHELPG
AIM
ESP

	x	y	z
x	4.574	0.235	0.000
y	0.235	5.014	0.000
z	0.000	0.000	2.948

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G*

States and conformations

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