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	hartrees
Energy at 0K	-229.136439
Energy at 298.15K	-229.141380
HF Energy	-229.136439
Nuclear repulsion energy	119.648780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3577	60.12
2	A'	2968	2870	62.49
3	A'	2919	2822	70.61
4	A'	1798	1738	148.90
5	A'	1480	1430	19.05
6	A'	1438	1391	51.27
7	A'	1394	1348	22.66
8	A'	1300	1257	49.44
9	A'	1131	1093	80.61
10	A'	865	836	52.78
11	A'	765	739	9.62
12	A'	286	277	23.70
13	A"	2980	2880	22.11
14	A"	1252	1210	1.98
15	A"	1108	1071	0.18
16	A"	725	701	0.01
17	A"	407	394	83.13
18	A"	222	214	2.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.929	0.000
C2	0.924	-0.257	0.000
O3	-1.348	0.557	0.000
O4	0.512	-1.390	0.000
H5	-1.362	-0.412	0.000
H6	0.246	1.543	0.879
H7	0.246	1.543	-0.879
H8	2.008	-0.034	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5034	1.3980	2.3749	1.9113	1.0998	1.0998	2.2269
C2	1.5034		2.4132	1.2062	2.2914	2.1145	2.1145	1.1060
O3	1.3980	2.4132		2.6922	0.9691	2.0695	2.0695	3.4070
O4	2.3749	1.2062	2.6922		2.1135	3.0733	3.0733	2.0189
H5	1.9113	2.2914	0.9691	2.1135		2.6791	2.6791	3.3906
H6	1.0998	2.1145	2.0695	3.0733	2.6791		1.7578	2.5230
H7	1.0998	2.1145	2.0695	3.0733	2.6791	1.7578		2.5230
H8	2.2269	1.1060	3.4070	2.0189	3.3906	2.5230	2.5230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.058	C1	C2	H8	116.348
C1	O3	H5	106.276	C2	C1	O3	112.503
C2	C1	H6	107.628	C2	C1	H7	107.628
O3	C1	H6	111.335	O3	C1	H7	111.335
O4	C2	H8	121.594	H6	C1	H7	106.100

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.087
2	C	0.119
3	O	-0.345
4	O	-0.270
5	H	0.211
6	H	0.063
7	H	0.063
8	H	0.072

	x	y	z	Total
	1.857	1.417	0.000	2.336
CHELPG
AIM
ESP

	x	y	z
x	5.074	0.149	-0.002
y	0.149	5.423	-0.001
z	-0.002	-0.001	3.434

<r²>	73.081
(<r²>)^1/2	8.549

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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