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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'

	hartrees
Energy at 0K	-169.635644
Energy at 298.15K	-169.639655
HF Energy	-168.985809
Nuclear repulsion energy	70.946470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3673	97.08
2	A'	3567	3383	15.53
3	A'	3105	2945	41.35
4	A'	1741	1651	177.76
5	A'	1416	1343	9.95
6	A'	1334	1265	162.92
7	A'	1194	1132	31.43
8	A'	1066	1011	210.92
9	A'	617	585	1.42
10	A"	1037	984	2.18
11	A"	838	794	62.94
12	A"	412	391	66.16

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.003	-0.528
N3	1.197	-0.023
H4	-0.330	1.416
H5	-1.842	-0.062
H6	1.815	0.780

	C1	O2	N3	H4	H5	H6
C1		1.3506	1.2619	1.0904	1.8933	1.8595
O2	1.3506		2.2567	2.0573	0.9597	3.1068
N3	1.2619	2.2567		2.0980	3.0388	1.0136
H4	1.0904	2.0573	2.0980		2.1145	2.2374
H5	1.8933	0.9597	3.0388	2.1145		3.7527
H6	1.8595	3.1068	1.0136	2.2374	3.7527

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/cc-pVQZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

	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	108.897	C1	N3	H6	109.125
O2	C1	N3	119.463	O2	C1	H4	114.459
N3	C1	H4	126.077

	hartrees
Energy at 0K	-169.644396
Energy at 298.15K	-169.648555
HF Energy	-168.994992
Nuclear repulsion energy	71.289520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3571	69.71
2	A'	3571	3386	14.93
3	A'	3176	3013	20.54
4	A'	1717	1628	241.39
5	A'	1396	1324	18.12
6	A'	1379	1308	2.93
7	A'	1190	1128	106.35
8	A'	1076	1021	173.72
9	A'	589	559	49.95
10	A"	1055	1001	1.11
11	A"	839	796	31.75
12	A"	629	596	165.03

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.111	-0.334
N3	1.155	-0.098
H4	-0.252	1.474
H5	-0.809	-1.253
H6	1.863	0.627

	C1	O2	N3	H4	H5	H6
C1		1.3419	1.2656	1.0855	1.8562	1.8747
O2	1.3419		2.2790	2.0020	0.9672	3.1257
N3	1.2656	2.2790		2.1101	2.2783	1.0132
H4	1.0855	2.0020	2.1101		2.7830	2.2782
H5	1.8562	0.9672	2.2783	2.7830		3.2667
H6	1.8747	3.1257	1.0132	2.2782	3.2667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.857	C1	N3	H6	110.216
O2	C1	N3	121.831	O2	C1	H4	110.678
N3	C1	H4	127.491