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	hartrees
Energy at 0K	-228.982499
Energy at 298.15K
HF Energy	-228.704517
Nuclear repulsion energy	119.847458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3727	3560	64.55	39.61	0.11	0.20
2	A'	3010	2876	60.99	186.66	0.02	0.04
3	A'	2967	2835	64.78	119.36	0.46	0.63
4	A'	1782	1702	123.48	8.61	0.29	0.45
5	A'	1499	1432	16.38	12.25	0.49	0.66
6	A'	1454	1389	53.72	8.33	0.57	0.73
7	A'	1406	1343	19.15	7.51	0.47	0.64
8	A'	1312	1253	48.71	1.76	0.34	0.51
9	A'	1143	1092	76.95	2.43	0.75	0.86
10	A'	879	840	50.68	5.71	0.35	0.52
11	A'	769	735	10.32	3.09	0.75	0.86
12	A'	292	279	23.42	0.36	0.12	0.22
13	A"	3027	2892	20.54	82.48	0.75	0.86
14	A"	1265	1208	1.98	5.58	0.75	0.86
15	A"	1120	1070	0.32	1.71	0.75	0.86
16	A"	737	704	0.01	4.23	0.75	0.86
17	A"	417	399	83.31	0.21	0.75	0.86
18	A"	219	210	2.84	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.931	0.000
C2	-0.924	0.252	0.000
O3	1.344	-0.549	0.000
O4	-0.508	1.387	0.000
H5	1.343	0.418	0.000
H6	-0.242	-1.540	0.878
H7	-0.242	-1.540	-0.878
H8	-2.003	0.033	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5005	1.3972	2.3729	1.9040	1.0959	1.0959	2.2226
C2	1.5005		2.4051	1.2091	2.2733	2.1089	2.1089	1.1013
O3	1.3972	2.4051		2.6796	0.9676	2.0661	2.0661	3.3973
O4	2.3729	1.2091	2.6796		2.0898	3.0679	3.0679	2.0172
H5	1.9040	2.2733	0.9676	2.0898		2.6685	2.6685	3.3687
H6	1.0959	2.1089	2.0661	3.0679	2.6685		1.7558	2.5193
H7	1.0959	2.1089	2.0661	3.0679	2.6685	1.7558		2.5193
H8	2.2226	1.1013	3.3973	2.0172	3.3687	2.5193	2.5193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.900	C1	C2	H8	116.525
C1	O3	H5	105.808	C2	C1	O3	112.153
C2	C1	H6	107.610	C2	C1	H7	107.610
O3	C1	H6	111.361	O3	C1	H7	111.361
O4	C2	H8	121.575	H6	C1	H7	106.469

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

using model chemistry: B2PLYP=FULLultrafine/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	0.063
2	C	0.096
3	O	-0.351
4	O	-0.262
5	H	0.218
6	H	0.073
7	H	0.073
8	H	0.090

	x	y	z	Total
	-1.927	-1.374	0.000	2.367
CHELPG
AIM
ESP

	x	y	z
x	4.961	0.174	-0.001
y	0.174	5.335	-0.002
z	-0.001	-0.002	3.391

<r²>	72.765
(<r²>)^1/2	8.530

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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