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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^'
1	3	no	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.625052
Energy at 298.15K	-169.629233
HF Energy	-168.892725
Nuclear repulsion energy	71.733076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4144	4144	89.99
2	A'	3787	3787	2.65
3	A'	3249	3249	65.41
4	A'	1951	1951	261.13
5	A'	1585	1585	30.78
6	A'	1467	1467	225.27
7	A'	1301	1301	85.78
8	A'	1158	1158	188.43
9	A'	665	665	0.61
10	A"	1181	1181	15.84
11	A"	914	914	58.78
12	A"	364	364	106.84

Atom	x (Å)	y (Å)
C1	0.000	0.365
O2	-0.992	-0.531
N3	1.186	-0.003
H4	-0.336	1.399
H5	-1.833	-0.109
H6	1.799	0.788

	C1	O2	N3	H4	H5	H6
C1		1.3362	1.2420	1.0877	1.8937	1.8483
O2	1.3362		2.2412	2.0384	0.9412	3.0868
N3	1.2420	2.2412		2.0695	3.0217	1.0005
H4	1.0877	2.0384	2.0695		2.1257	2.2207
H5	1.8937	0.9412	3.0217	2.1257		3.7418
H6	1.8483	3.0868	1.0005	2.2207	3.7418

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CBS-Q

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.328	C1	N3	H6	110.556
O2	C1	N3	120.711	O2	C1	H4	114.091
N3	C1	H4	125.198

	hartrees
Energy at 0K	-169.632777
Energy at 298.15K	-169.628527
HF Energy	-168.905027
Nuclear repulsion energy	72.081093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4058	4058	78.37
2	A'	3794	3794	4.74
3	A'	3329	3329	38.64
4	A'	1920	1920	364.22
5	A'	1554	1554	47.97
6	A'	1489	1489	4.02
7	A'	1318	1318	136.99
8	A'	1173	1173	196.44
9	A'	641	641	57.75
10	A"	1190	1190	3.58
11	A"	918	918	30.17
12	A"	664	664	263.96

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-1.096	-0.339
N3	1.145	-0.083
H4	-0.259	1.461
H5	-0.838	-1.251
H6	1.852	0.624

	C1	O2	N3	H4	H5	H6
C1		1.3274	1.2464	1.0827	1.8601	1.8640
O2	1.3274		2.2554	1.9855	0.9477	3.1012
N3	1.2464	2.2554		2.0866	2.3012	1.0001
H4	1.0827	1.9855	2.0866		2.7733	2.2700
H5	1.8601	0.9477	2.3012	2.7733		3.2788
H6	1.8640	3.1012	1.0001	2.2700	3.2788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.537	C1	N3	H6	111.682
O2	C1	N3	122.369	O2	C1	H4	110.526
N3	C1	H4	127.105

	hartrees
Energy at 0K	-169.627510
Energy at 298.15K	-169.631835
HF Energy	-168.898680
Nuclear repulsion energy	71.737708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4085	4085	48.27
2	A'	3710	3710	3.08
3	A'	3383	3383	18.85
4	A'	1916	1916	368.82
5	A'	1527	1527	3.43
6	A'	1480	1480	28.83
7	A'	1244	1244	328.26
8	A'	1190	1190	31.00
9	A'	648	648	45.65
10	A"	1199	1199	57.39
11	A"	950	950	110.16
12	A"	532	532	121.28

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.081	-0.351
N3	1.205	0.121
H4	-0.298	1.474
H5	-0.847	-1.266
H6	1.358	-0.873

	C1	O2	N3	H4	H5	H6
C1		1.3378	1.2461	1.0787	1.9021	1.8868
O2	1.3378		2.3350	1.9856	0.9451	2.4949
N3	1.2461	2.3350		2.0221	2.4773	1.0055
H4	1.0787	1.9856	2.0221		2.7945	2.8719
H5	1.9021	0.9451	2.4773	2.7945		2.2399
H6	1.8868	2.4949	1.0055	2.8719	2.2399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.697	C1	N3	H6	113.419
O2	C1	N3	129.255	O2	C1	H4	110.046
N3	C1	H4	120.700