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	hartrees
Energy at 0K	-229.036744
Energy at 298.15K
HF Energy	-229.036744
Nuclear repulsion energy	120.107579

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'	3800	3800	79.08	38.62	0.09	0.16
2	A'	3013	3013	57.95	178.40	0.02	0.03
3	A'	2979	2979	42.60	94.21	0.50	0.66
4	A'	1864	1864	164.30	13.36	0.22	0.36
5	A'	1489	1489	17.61	9.71	0.49	0.66
6	A'	1445	1445	37.33	5.92	0.35	0.52
7	A'	1400	1400	26.44	4.96	0.43	0.61
8	A'	1308	1308	44.18	0.74	0.75	0.86
9	A'	1171	1171	95.01	2.12	0.68	0.81
10	A'	884	884	44.82	6.25	0.28	0.44
11	A'	772	772	13.06	2.11	0.75	0.85
12	A'	303	303	21.48	0.50	0.10	0.19
13	A"	3034	3034	12.40	69.86	0.75	0.86
14	A"	1266	1266	1.11	3.58	0.75	0.86
15	A"	1119	1119	0.24	1.24	0.75	0.86
16	A"	726	726	0.02	2.77	0.75	0.86
17	A"	403	403	94.31	0.00	0.75	0.86
18	A"	217	217	3.42	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.929	0.000
C2	-0.923	0.259	0.000
O3	1.338	-0.553	0.000
O4	-0.506	1.383	0.000
H5	1.364	0.413	0.000
H6	-0.242	-1.539	0.880
H7	-0.242	-1.539	-0.880
H8	-2.006	0.044	0.000

	C1	C2	O3	O4	H5	H6	H7	H8
C1		1.5039	1.3904	2.3671	1.9133	1.0978	1.0978	2.2294
C2	1.5039		2.4021	1.1994	2.2914	2.1140	2.1140	1.1041
O3	1.3904	2.4021		2.6738	0.9659	2.0602	2.0602	3.3969
O4	2.3671	1.1994	2.6738		2.1064	3.0632	3.0632	2.0105
H5	1.9133	2.2914	0.9659	2.1064		2.6761	2.6761	3.3894
H6	1.0978	2.1140	2.0602	3.0632	2.6761		1.7608	2.5283
H7	1.0978	2.1140	2.0602	3.0632	2.6761	1.7608		2.5283
H8	2.2294	1.1041	3.3969	2.0105	3.3894	2.5283	2.5283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.834	C1	C2	H8	116.645
C1	O3	H5	107.209	C2	C1	O3	112.127
C2	C1	H6	107.666	C2	C1	H7	107.666
O3	C1	H6	111.244	O3	C1	H7	111.244
O4	C2	H8	121.521	H6	C1	H7	106.637

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	0.035
2	C	0.466
3	O	-0.697
4	O	-0.685
5	H	0.296
6	H	0.204
7	H	0.204
8	H	0.176

	x	y	z	Total
	-2.001	-1.511	0.000	2.507
CHELPG
AIM
ESP

	x	y	z
x	5.194	0.109	0.000
y	0.109	5.577	0.000
z	0.000	0.000	3.765

<r²>	72.671
(<r²>)^1/2	8.525

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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