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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	-169.642492
Energy at 298.15K	-169.646507
HF Energy	-168.987007
Nuclear repulsion energy	70.906698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3668	98.12
2	A'	3563	3384	17.66
3	A'	3106	2949	37.33
4	A'	1731	1644	194.83
5	A'	1412	1341	9.58
6	A'	1329	1263	168.45
7	A'	1190	1130	29.05
8	A'	1063	1009	213.27
9	A'	616	585	1.48
10	A"	1033	981	1.41
11	A"	836	794	64.99
12	A"	420	399	65.63

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.003	-0.527
N3	1.197	-0.025
H4	-0.328	1.418
H5	-1.845	-0.064
H6	1.821	0.775

	C1	O2	N3	H4	H5	H6
C1		1.3512	1.2627	1.0906	1.8967	1.8634
O2	1.3512		2.2567	2.0592	0.9606	3.1097
N3	1.2627	2.2567		2.0990	3.0417	1.0142
H4	1.0906	2.0592	2.0990		2.1204	2.2426
H5	1.8967	0.9606	3.0417	2.1204		3.7600
H6	1.8634	3.1097	1.0142	2.2426	3.7600

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/aug-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	109.096	C1	N3	H6	109.370
O2	C1	N3	119.356	O2	C1	H4	114.562
N3	C1	H4	126.081

	hartrees
Energy at 0K	-169.650991
Energy at 298.15K	-169.655146
HF Energy	-168.996029
Nuclear repulsion energy	71.249110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3567	70.48
2	A'	3567	3387	16.54
3	A'	3176	3016	18.18
4	A'	1707	1621	259.99
5	A'	1392	1322	16.40
6	A'	1373	1304	3.87
7	A'	1187	1127	108.22
8	A'	1073	1019	174.41
9	A'	588	559	49.05
10	A"	1050	997	1.69
11	A"	836	794	32.46
12	A"	628	596	162.04

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.112	-0.333
N3	1.156	-0.099
H4	-0.250	1.476
H5	-0.812	-1.254
H6	1.867	0.623

	C1	O2	N3	H4	H5	H6
C1		1.3424	1.2665	1.0858	1.8595	1.8784
O2	1.3424		2.2794	2.0037	0.9680	3.1287
N3	1.2665	2.2794		2.1109	2.2814	1.0137
H4	1.0858	2.0037	2.1109		2.7867	2.2827
H5	1.8595	0.9680	2.2814	2.7867		3.2711
H6	1.8784	3.1287	1.0137	2.2827	3.2711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.054	C1	N3	H6	110.440
O2	C1	N3	121.760	O2	C1	H4	110.775
N3	C1	H4	127.465