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	hartrees
Energy at 0K	-229.062983
Energy at 298.15K	-229.067895
HF Energy	-229.062983
Nuclear repulsion energy	120.011765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3613	68.31
2	A'	3004	2874	63.04
3	A'	2959	2831	57.49
4	A'	1837	1757	165.75
5	A'	1474	1410	19.75
6	A'	1445	1382	30.09
7	A'	1406	1345	25.08
8	A'	1302	1245	45.53
9	A'	1157	1107	95.04
10	A'	878	840	49.51
11	A'	770	736	9.99
12	A'	266	254	24.53
13	A"	3025	2894	16.00
14	A"	1266	1211	1.60
15	A"	1106	1058	0.22
16	A"	715	684	0.04
17	A"	413	395	89.81
18	A"	211	202	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.924	0.000
C2	-0.927	0.276	0.000
O3	1.351	-0.588	0.000
O4	-0.517	1.402	0.000
H5	1.387	0.372	0.000
H6	-0.242	-1.529	0.881
H7	-0.242	-1.529	-0.881
H8	-2.011	0.058	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5164	1.3920	2.3824	1.8980	1.0958	1.0958	2.2375
C2	1.5164		2.4366	1.1981	2.3157	2.1222	2.1222	1.1056
O3	1.3920	2.4366		2.7296	0.9613	2.0489	2.0489	3.4234
O4	2.3824	1.1981	2.7296		2.1642	3.0726	3.0726	2.0098
H5	1.8980	2.3157	0.9613	2.1642		2.6538	2.6538	3.4121
H6	1.0958	2.1222	2.0489	3.0726	2.6538		1.7621	2.5341
H7	1.0958	2.1222	2.0489	3.0726	2.6538	1.7621		2.5341
H8	2.2375	1.1056	3.4234	2.0098	3.4121	2.5341	2.5341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.292	C1	C2	H8	116.279
C1	O3	H5	106.066	C2	C1	O3	113.748
C2	C1	H6	107.576	C2	C1	H7	107.576
O3	C1	H6	110.322	O3	C1	H7	110.322
O4	C2	H8	121.429	H6	C1	H7	107.025

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

using model chemistry: wB97X-D/aug-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	-0.005
2	C	0.073
3	O	-0.529
4	O	-0.689
5	H	0.196
6	H	0.271
7	H	0.271
8	H	0.412

	x	y	z	Total
	-1.965	-1.540	0.000	2.496
CHELPG
AIM
ESP

	x	y	z
x	5.468	0.109	0.000
y	0.109	5.808	0.000
z	0.000	0.000	3.992

<r²>	72.733
(<r²>)^1/2	8.528

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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