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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.706845
Energy at 298.15K	-169.710830
HF Energy	-169.543279
Nuclear repulsion energy	70.677446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3877	61.75
2	A'	3564	3564	2.39
3	A'	3082	3082	64.54
4	A'	1780	1780	174.48
5	A'	1455	1455	13.38
6	A'	1349	1349	165.84
7	A'	1210	1210	56.80
8	A'	1077	1077	207.95
9	A'	620	620	1.23
10	A"	1049	1049	6.39
11	A"	839	839	60.98
12	A"	386	386	72.46

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.006	-0.533
N3	1.202	-0.020
H4	-0.339	1.419
H5	-1.850	-0.068
H6	1.824	0.785

	C1	O2	N3	H4	H5	H6
C1		1.3563	1.2654	1.0955	1.9025	1.8686
O2	1.3563		2.2661	2.0626	0.9634	3.1211
N3	1.2654	2.2661		2.1076	3.0516	1.0172
H4	1.0955	2.0626	2.1076		2.1200	2.2531
H5	1.9025	0.9634	3.0516	2.1200		3.7710
H6	1.8686	3.1211	1.0172	2.2531	3.7710

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

Conformer 3 (CS CH up)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.026	C1	N3	H6	109.421
O2	C1	N3	119.586	O2	C1	H4	114.130
N3	C1	H4	126.284

	hartrees
Energy at 0K	-169.712111
Energy at 298.15K	-169.716207
HF Energy	-169.548182
Nuclear repulsion energy	70.579100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3807	25.74
2	A'	3481	3481	6.70
3	A'	3232	3232	13.63
4	A'	1744	1744	238.90
5	A'	1432	1432	0.86
6	A'	1371	1371	26.03
7	A'	1132	1132	269.06
8	A'	1100	1100	40.41
9	A'	592	592	35.55
10	A"	1090	1090	65.03
11	A"	850	850	57.52
12	A"	531	531	86.37

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.105	-0.353
N3	1.229	0.126
H4	-0.301	1.481
H5	-0.830	-1.281
H6	1.369	-0.887

	C1	O2	N3	H4	H5	H6
C1		1.3595	1.2684	1.0856	1.9092	1.9059
O2	1.3595		2.3834	2.0029	0.9681	2.5318
N3	1.2684	2.3834		2.0442	2.4942	1.0230
H4	1.0856	2.0029	2.0442		2.8126	2.8984
H5	1.9092	0.9681	2.4942	2.8126		2.2344
H6	1.9059	2.5318	1.0230	2.8984	2.2344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.068	C1	N3	H6	112.123
O2	C1	N3	130.151	O2	C1	H4	109.497
N3	C1	H4	120.351