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	hartrees
Energy at 0K	-228.998396
Energy at 298.15K	-229.003318
Nuclear repulsion energy	119.790716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3586	72.68
2	A'	3022	2876	75.97
3	A'	2996	2851	39.07
4	A'	1834	1746	165.85
5	A'	1482	1410	21.36
6	A'	1442	1373	40.73
7	A'	1398	1330	31.42
8	A'	1298	1235	40.99
9	A'	1160	1104	99.16
10	A'	888	845	50.57
11	A'	770	733	9.41
12	A'	288	274	24.78
13	A"	3045	2898	16.12
14	A"	1254	1194	3.36
15	A"	1110	1057	0.33
16	A"	722	688	0.00
17	A"	412	393	110.38
18	A"	208	198	6.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.930	0.000
C2	0.926	-0.253	0.000
O3	-1.340	0.551	0.000
O4	0.504	-1.388	0.000
H5	-1.356	-0.418	0.000
H6	0.239	1.545	0.882
H7	0.239	1.545	-0.882
H8	2.011	-0.040	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5016	1.3925	2.3716	1.9121	1.1014	1.1014	2.2326
C2	1.5016		2.4042	1.2109	2.2880	2.1165	2.1165	1.1060
O3	1.3925	2.4042		2.6759	0.9695	2.0639	2.0639	3.4030
O4	2.3716	1.2109	2.6759		2.0978	3.0737	3.0737	2.0219
H5	1.9121	2.2880	0.9695	2.0978		2.6791	2.6791	3.3886
H6	1.1014	2.1165	2.0639	3.0737	2.6791		1.7631	2.5353
H7	1.1014	2.1165	2.0639	3.0737	2.6791	1.7631		2.5353
H8	2.2326	1.1060	3.4030	2.0219	3.3886	2.5353	2.5353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.561	C1	C2	H8	116.971
C1	O3	H5	106.723	C2	C1	O3	112.293
C2	C1	H6	107.810	C2	C1	H7	107.810
O3	C1	H6	111.162	O3	C1	H7	111.162
O4	C2	H8	121.469	H6	C1	H7	106.335

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

using model chemistry: mPW1PW91/6-31+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	-0.174
2	C	0.197
3	O	-0.509
4	O	-0.387
5	H	0.371
6	H	0.179
7	H	0.179
8	H	0.144

	x	y	z	Total
	2.160	1.536	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	4.957	0.156	0.000
y	0.156	5.522	0.000
z	0.000	0.000	3.455

<r²>	72.931
(<r²>)^1/2	8.540

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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