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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	-169.504067
Energy at 298.15K	-169.508025
HF Energy	-168.947891
Nuclear repulsion energy	70.452579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3894	3776
2	A'	3529	3422
3	A'	3048	2955
4	A'	1735	1683
5	A'	1431	1388
6	A'	1355	1314
7	A'	1207	1170
8	A'	1070	1037
9	A'	609	591
10	A"	1029	998
11	A"	832	807
12	A"	363	352

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.011	-0.534
N3	1.207	-0.024
H4	-0.338	1.425
H5	-1.838	-0.047
H6	1.810	0.799

	C1	O2	N3	H4	H5	H6
C1		1.3614	1.2727	1.1004	1.8866	1.8581
O2	1.3614		2.2760	2.0716	0.9604	3.1197
N3	1.2727	2.2760		2.1187	3.0457	1.0202
H4	1.1004	2.0716	2.1187		2.1016	2.2371
H5	1.8866	0.9604	3.0457	2.1016		3.7447
H6	1.8581	3.1197	1.0202	2.2371	3.7447

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4/6-311G**

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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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	107.433	C1	N3	H6	107.764
O2	C1	N3	119.513	O2	C1	H4	114.178
N3	C1	H4	126.309

	hartrees
Energy at 0K	-169.514101
Energy at 298.15K	-169.518252
HF Energy	-168.958928
Nuclear repulsion energy	70.829731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3794	3679
2	A'	3536	3429
3	A'	3133	3038
4	A'	1710	1658
5	A'	1404	1362
6	A'	1398	1356
7	A'	1206	1170
8	A'	1078	1045
9	A'	585	567
10	A"	1041	1010
11	A"	831	806
12	A"	622	603

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.119	-0.337
N3	1.164	-0.101
H4	-0.263	1.484
H5	-0.799	-1.250
H6	1.864	0.640

	C1	O2	N3	H4	H5	H6
C1		1.3517	1.2763	1.0943	1.8523	1.8770
O2	1.3517		2.2957	2.0117	0.9678	3.1393
N3	1.2763	2.2957		2.1328	2.2745	1.0195
H4	1.0943	2.0117	2.1328		2.7856	2.2882
H5	1.8523	0.9678	2.2745	2.7856		3.2655
H6	1.8770	3.1393	1.0195	2.2882	3.2655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.774	C1	N3	H6	109.179
O2	C1	N3	121.718	O2	C1	H4	110.212
N3	C1	H4	128.070

	hartrees
Energy at 0K	-169.508960
Energy at 298.15K	-169.513039
HF Energy	-168.952619
Nuclear repulsion energy	70.391758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3819	3704
2	A'	3440	3335
3	A'	3191	3094
4	A'	1700	1649
5	A'	1423	1380
6	A'	1372	1330
7	A'	1147	1113
8	A'	1084	1052
9	A'	579	561
10	A"	1081	1048
11	A"	832	807
12	A"	516	500

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.109	-0.352
N3	1.235	0.121
H4	-0.299	1.490
H5	-0.809	-1.270
H6	1.338	-0.900

	C1	O2	N3	H4	H5	H6
C1		1.3643	1.2759	1.0900	1.8928	1.8950
O2	1.3643		2.3919	2.0124	0.9655	2.5080
N3	1.2759	2.3919		2.0559	2.4721	1.0268
H4	1.0900	2.0124	2.0559		2.8061	2.8971
H5	1.8928	0.9655	2.4721	2.8061		2.1781
H6	1.8950	2.5080	1.0268	2.8971	2.1781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.434	C1	N3	H6	110.291
O2	C1	N3	129.868	O2	C1	H4	109.654
N3	C1	H4	120.477