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	hartrees
Energy at 0K	-228.967714
Energy at 298.15K	-228.972647
Nuclear repulsion energy	119.975628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3604	73.92
2	A'	3022	2891	71.65
3	A'	2994	2864	43.47
4	A'	1838	1758	166.01
5	A'	1480	1415	21.23
6	A'	1439	1376	40.85
7	A'	1394	1333	32.86
8	A'	1297	1241	38.65
9	A'	1161	1111	100.19
10	A'	889	850	49.03
11	A'	768	734	9.65
12	A'	298	285	23.20
13	A"	3046	2914	16.53
14	A"	1250	1196	3.25
15	A"	1108	1060	0.34
16	A"	720	689	0.01
17	A"	411	394	109.73
18	A"	209	200	6.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.929	0.000
C2	0.925	-0.251	0.000
O3	-1.337	0.547	0.000
O4	0.501	-1.384	0.000
H5	-1.350	-0.422	0.000
H6	0.239	1.544	0.881
H7	0.239	1.544	-0.881
H8	2.010	-0.041	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.4997	1.3908	2.3676	1.9100	1.1002	1.1002	2.2317
C2	1.4997		2.3989	1.2099	2.2812	2.1141	2.1141	1.1049
O3	1.3908	2.3989		2.6669	0.9692	2.0621	2.0621	3.3983
O4	2.3676	1.2099	2.6669		2.0867	3.0693	3.0693	2.0198
H5	1.9100	2.2812	0.9692	2.0867		2.6764	2.6764	3.3811
H6	1.1002	2.1141	2.0621	3.0693	2.6764		1.7615	2.5348
H7	1.1002	2.1141	2.0621	3.0693	2.6764	1.7615		2.5348
H8	2.2317	1.1049	3.3983	2.0198	3.3811	2.5348	2.5348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.435	C1	C2	H8	117.118
C1	O3	H5	106.694	C2	C1	O3	112.132
C2	C1	H6	107.822	C2	C1	H7	107.822
O3	C1	H6	111.220	O3	C1	H7	111.220
O4	C2	H8	121.447	H6	C1	H7	106.367

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

using model chemistry: B1B95/6-31+G**

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	-0.146
2	C	0.211
3	O	-0.515
4	O	-0.394
5	H	0.369
6	H	0.170
7	H	0.170
8	H	0.135

	x	y	z	Total
	2.156	1.514	0.000	2.634
CHELPG
AIM
ESP

	x	y	z
x	4.954	0.158	0.000
y	0.158	5.512	0.000
z	0.000	0.000	3.453

<r²>	72.685
(<r²>)^1/2	8.526

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

using model chemistry: B1B95/6-31+G**

States and conformations

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