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	hartrees
Energy at 0K	-229.018783
Energy at 298.15K	-229.023708
Nuclear repulsion energy	119.962054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3586	66.75
2	A'	2979	2869	60.76
3	A'	2935	2826	72.09
4	A'	1817	1750	153.89
5	A'	1473	1419	23.32
6	A'	1440	1387	54.70
7	A'	1387	1336	30.57
8	A'	1301	1253	39.18
9	A'	1148	1105	86.68
10	A'	875	843	50.04
11	A'	773	744	9.75
12	A'	293	283	25.19
13	A"	2995	2885	25.59
14	A"	1243	1197	2.66
15	A"	1107	1066	0.15
16	A"	719	692	0.02
17	A"	412	397	91.24
18	A"	202	195	6.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.930	0.000
C2	0.924	-0.255	0.000
O3	-1.340	0.550	0.000
O4	0.500	-1.384	0.000
H5	-1.331	-0.419	0.000
H6	0.249	1.544	0.881
H7	0.249	1.544	-0.881
H8	2.012	-0.042	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5028	1.3930	2.3677	1.8954	1.1027	1.1027	2.2347
C2	1.5028		2.4025	1.2059	2.2608	2.1143	2.1143	1.1089
O3	1.3930	2.4025		2.6690	0.9688	2.0714	2.0714	3.4038
O4	2.3677	1.2059	2.6690		2.0695	3.0683	3.0683	2.0218
H5	1.8954	2.2608	0.9688	2.0695		2.6698	2.6698	3.3643
H6	1.1027	2.1143	2.0714	3.0683	2.6698		1.7630	2.5303
H7	1.1027	2.1143	2.0714	3.0683	2.6698	1.7630		2.5303
H8	2.2347	1.1089	3.4038	2.0218	3.3643	2.5303	2.5303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.485	C1	C2	H8	116.853
C1	O3	H5	105.335	C2	C1	O3	112.070
C2	C1	H6	107.485	C2	C1	H7	107.485
O3	C1	H6	111.669	O3	C1	H7	111.669
O4	C2	H8	121.662	H6	C1	H7	106.149

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	-0.026
2	C	0.122
3	O	-0.393
4	O	-0.303
5	H	0.248
6	H	0.128
7	H	0.128
8	H	0.095

	x	y	z	Total
	1.989	1.349	0.000	2.403
CHELPG
AIM
ESP

	x	y	z
x	4.646	0.218	0.000
y	0.218	5.065	0.000
z	0.000	0.000	3.027

<r²>	72.419
(<r²>)^1/2	8.510

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)