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	hartrees
Energy at 0K	-169.876573
Energy at 298.15K	-169.880581
HF Energy	-169.876573
Nuclear repulsion energy	71.040227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3872	79.64
2	A'	3551	3551	11.00
3	A'	3032	3032	59.20
4	A'	1768	1768	211.73
5	A'	1416	1416	14.50
6	A'	1328	1328	171.79
7	A'	1191	1191	33.51
8	A'	1060	1060	216.87
9	A'	621	621	1.48
10	A"	1040	1040	2.71
11	A"	829	829	64.79
12	A"	414	414	64.34

Atom	x (Å)	y (Å)
C1	0.000	0.372
O2	-1.000	-0.532
N3	1.194	-0.014
H4	-0.339	1.415
H5	-1.846	-0.078
H6	1.824	0.782

	C1	O2	N3	H4	H5	H6
C1		1.3484	1.2553	1.0966	1.8997	1.8693
O2	1.3484		2.2550	2.0563	0.9598	3.1147
N3	1.2553	2.2550		2.0961	3.0407	1.0144
H4	1.0966	2.0563	2.0961		2.1209	2.2540
H5	1.8997	0.9598	3.0407	2.1209		3.7689
H6	1.8693	3.1147	1.0144	2.2540	3.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.626	C1	N3	H6	110.450
O2	C1	N3	119.967	O2	C1	H4	114.106
N3	C1	H4	125.926

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B3PW91/Def2TZVPP

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	0.071
2	O	-0.215
3	N	-0.264
4	H	0.062
5	H	0.196
6	H	0.150

	x	y	z	Total
	-2.095	3.096	0.000	3.738
CHELPG
AIM
ESP

	x	y	z
x	5.264	-0.013	0.000
y	-0.013	3.469	0.000
z	0.000	0.000	2.432

<r²>	41.124
(<r²>)^1/2	6.413