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	hartrees
Energy at 0K	-227.677617
Energy at 298.15K	-227.682651
Nuclear repulsion energy	118.644947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3230	33.69
2	A'	3013	2891	87.27
3	A'	2986	2865	12.10
4	A'	1721	1651	62.22
5	A'	1535	1473	13.15
6	A'	1471	1412	120.69
7	A'	1411	1354	14.23
8	A'	1307	1254	54.04
9	A'	1074	1031	44.90
10	A'	854	819	48.25
11	A'	767	736	6.51
12	A'	303	291	27.16
13	A"	3007	2885	27.83
14	A"	1241	1191	9.79
15	A"	1118	1073	0.01
16	A"	776	744	0.41
17	A"	495	475	103.20
18	A"	225	215	5.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.957	0.000
C2	0.943	-0.226	0.000
O3	-1.358	0.499	0.000
O4	0.500	-1.379	0.000
H5	-1.274	-0.501	0.000
H6	0.230	1.574	0.886
H7	0.230	1.574	-0.886
H8	2.020	0.001	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5124	1.4330	2.3884	1.9362	1.1037	1.1037	2.2349
C2	1.5124		2.4121	1.2350	2.2338	2.1290	2.1290	1.1009
O3	1.4330	2.4121		2.6414	1.0035	2.1123	2.1123	3.4146
O4	2.3884	1.2350	2.6414		1.9792	3.0947	3.0947	2.0527
H5	1.9362	2.2338	1.0035	1.9792		2.7117	2.7117	3.3322
H6	1.1037	2.1290	2.1123	3.0947	2.7117		1.7711	2.5427
H7	1.1037	2.1290	2.1123	3.0947	2.7117	1.7711		2.5427
H8	2.2349	1.1009	3.4146	2.0527	3.3322	2.5427	2.5427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.431	C1	C2	H8	116.685
C1	O3	H5	103.841	C2	C1	O3	109.926
C2	C1	H6	107.916	C2	C1	H7	107.916
O3	C1	H6	112.092	O3	C1	H7	112.092
O4	C2	H8	122.884	H6	C1	H7	106.699

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

using model chemistry: B3PW91/3-21G*

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	-0.237
2	C	0.191
3	O	-0.573
4	O	-0.416
5	H	0.358
6	H	0.235
7	H	0.235
8	H	0.207

	x	y	z	Total
	2.368	1.144	0.000	2.630
CHELPG
AIM
ESP

	x	y	z
x	4.077	0.297	0.000
y	0.297	4.559	0.000
z	0.000	0.000	2.330

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/3-21G*

States and conformations

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