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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	-169.422447
Energy at 298.15K	-169.426424
HF Energy	-168.917008
Nuclear repulsion energy	70.618936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3943	3708	76.16
2	A'	3566	3353	1.84
3	A'	3110	2924	55.50
4	A'	1823	1715	166.13
5	A'	1463	1375	24.09
6	A'	1380	1297	157.28
7	A'	1230	1156	48.68
8	A'	1101	1036	182.33
9	A'	622	585	0.55
10	A"	1064	1000	5.57
11	A"	849	798	48.31
12	A"	355	334	71.85

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.008	-0.532
N3	1.203	-0.024
H4	-0.331	1.429
H5	-1.840	-0.051
H6	1.810	0.800

	C1	O2	N3	H4	H5	H6
C1		1.3552	1.2677	1.1053	1.8887	1.8596
O2	1.3552		2.2686	2.0741	0.9612	3.1168
N3	1.2677	2.2686		2.1136	3.0436	1.0236
H4	1.1053	2.0741	2.1136		2.1136	2.2320
H5	1.8887	0.9612	3.0436	2.1136		3.7483
H6	1.8596	3.1168	1.0236	2.2320	3.7483

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3=FULL/cc-pVDZ

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	108.037	C1	N3	H6	108.031
O2	C1	N3	119.706	O2	C1	H4	114.525
N3	C1	H4	125.769

	hartrees
Energy at 0K	-169.427412
Energy at 298.15K	-169.431525
HF Energy	-168.922292
Nuclear repulsion energy	70.657291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3642	33.10
2	A'	3480	3272	6.46
3	A'	3241	3047	12.94
4	A'	1801	1693	232.32
5	A'	1434	1349	5.14
6	A'	1405	1321	20.73
7	A'	1174	1104	225.79
8	A'	1132	1065	49.94
9	A'	597	561	38.67
10	A"	1104	1038	66.94
11	A"	868	816	43.52
12	A"	512	482	81.18

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.102	-0.349
N3	1.227	0.117
H4	-0.294	1.498
H5	-0.808	-1.269
H6	1.325	-0.909

	C1	O2	N3	H4	H5	H6
C1		1.3564	1.2698	1.0964	1.8918	1.8921
O2	1.3564		2.3755	2.0164	0.9658	2.4908
N3	1.2698	2.3755		2.0549	2.4619	1.0299
H4	1.0964	2.0164	2.0549		2.8144	2.9006
H5	1.8918	0.9658	2.4619	2.8144		2.1630
H6	1.8921	2.4908	1.0299	2.9006	2.1630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.923	C1	N3	H6	110.287
O2	C1	N3	129.490	O2	C1	H4	110.136
N3	C1	H4	120.374