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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	-169.775872
Energy at 298.15K	-169.779866
HF Energy	-169.588616
Nuclear repulsion energy	70.803296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3885	74.88
2	A'	3551	3551	5.74
3	A'	3052	3052	67.11
4	A'	1759	1759	175.48
5	A'	1440	1440	12.95
6	A'	1347	1347	161.56
7	A'	1203	1203	58.14
8	A'	1069	1069	209.34
9	A'	622	622	0.83
10	A"	1048	1048	4.11
11	A"	837	837	61.06
12	A"	387	387	70.50

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.004	-0.535
N3	1.200	-0.015
H4	-0.342	1.416
H5	-1.842	-0.069
H6	1.817	0.792

	C1	O2	N3	H4	H5	H6
C1		1.3550	1.2616	1.0961	1.8951	1.8637
O2	1.3550		2.2638	2.0607	0.9598	3.1168
N3	1.2616	2.2638		2.1041	3.0425	1.0159
H4	1.0961	2.0607	2.1041		2.1110	2.2473
H5	1.8951	0.9598	3.0425	2.1110		3.7588
H6	1.8637	3.1168	1.0159	2.2473	3.7588

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B2PLYP=FULL/6-311G**

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	108.703	C1	N3	H6	109.362
O2	C1	N3	119.756	O2	C1	H4	114.022
N3	C1	H4	126.222

	hartrees
Energy at 0K	-169.780819
Energy at 298.15K	-169.784922
HF Energy	-169.593312
Nuclear repulsion energy	70.738114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3811	3811	32.58
2	A'	3462	3462	6.22
3	A'	3197	3197	13.04
4	A'	1726	1726	247.43
5	A'	1428	1428	0.52
6	A'	1362	1362	31.30
7	A'	1140	1140	240.64
8	A'	1091	1091	60.23
9	A'	589	589	37.03
10	A"	1086	1086	70.74
11	A"	850	850	52.25
12	A"	531	531	78.50

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.102	-0.354
N3	1.225	0.126
H4	-0.303	1.482
H5	-0.821	-1.277
H6	1.360	-0.888

	C1	O2	N3	H4	H5	H6
C1		1.3575	1.2650	1.0859	1.9019	1.9004
O2	1.3575		2.3762	2.0019	0.9647	2.5194
N3	1.2650	2.3762		2.0436	2.4805	1.0224
H4	1.0859	2.0019	2.0436		2.8066	2.8953
H5	1.9019	0.9647	2.4805	2.8066		2.2153
H6	1.9004	2.5194	1.0224	2.8953	2.2153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.790	C1	N3	H6	111.925
O2	C1	N3	129.910	O2	C1	H4	109.530
N3	C1	H4	120.560