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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	-168.292364
Energy at 298.15K	-168.296223
HF Energy	-167.937206
Nuclear repulsion energy	69.077974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3503	3428
2	A'	3344	3273
3	A'	2982	2919
4	A'	1709	1672
5	A'	1423	1393
6	A'	1301	1273
7	A'	1167	1142
8	A'	984	963
9	A'	606	593
10	A"	1048	1025
11	A"	828	810
12	A"	300	294

Atom	x (Å)	y (Å)
C1	0.000	0.400
O2	-1.019	-0.569
N3	1.218	0.005
H4	-0.369	1.438
H5	-1.899	-0.109
H6	1.894	0.787

	C1	O2	N3	H4	H5	H6
C1		1.4065	1.2807	1.1015	1.9658	1.9333
O2	1.4065		2.3104	2.1098	0.9925	3.2138
N3	1.2807	2.3104		2.1379	3.1193	1.0332
H4	1.1015	2.1098	2.1379		2.1757	2.3546
H5	1.9658	0.9925	3.1193	2.1757		3.8974
H6	1.9333	3.2138	1.0332	2.3546	3.8974

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4=FULL/3-21G

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	108.825	C1	N3	H6	112.907
O2	C1	N3	118.511	O2	C1	H4	113.992
N3	C1	H4	127.497

	hartrees
Energy at 0K	-168.305912
Energy at 298.15K	-168.310038
HF Energy	-167.951771
Nuclear repulsion energy	69.440309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3443	3370
2	A'	3361	3289
3	A'	3099	3033
4	A'	1658	1623
5	A'	1406	1376
6	A'	1389	1360
7	A'	1163	1138
8	A'	997	975
9	A'	568	556
10	A"	1058	1036
11	A"	829	811
12	A"	636	623

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.135	-0.373
N3	1.180	-0.065
H4	-0.315	1.487
H5	-0.804	-1.317
H6	1.939	0.633

	C1	O2	N3	H4	H5	H6
C1		1.3964	1.2838	1.0933	1.9320	1.9489
O2	1.3964		2.3357	2.0332	1.0000	3.2351
N3	1.2838	2.3357		2.1552	2.3458	1.0317
H4	1.0933	2.0332	2.1552		2.8462	2.4103
H5	1.9320	1.0000	2.3458	2.8462		3.3657
H6	1.9489	3.2351	1.0317	2.4103	3.3657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.271	C1	N3	H6	114.198
O2	C1	N3	121.201	O2	C1	H4	108.889
N3	C1	H4	129.910

	hartrees
Energy at 0K	-168.302720
Energy at 298.15K	-168.306750
HF Energy	-167.946159
Nuclear repulsion energy	68.790381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3439	3366
2	A'	3264	3194
3	A'	3189	3121
4	A'	1629	1595
5	A'	1439	1409
6	A'	1340	1312
7	A'	1134	1109
8	A'	985	964
9	A'	561	549
10	A"	1090	1067
11	A"	834	816
12	A"	495	484

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.133	-0.394
N3	1.254	0.167
H4	-0.341	1.482
H5	-0.841	-1.348
H6	1.472	-0.850

	C1	O2	N3	H4	H5	H6
C1		1.4127	1.2851	1.0868	1.9847	1.9631
O2	1.4127		2.4522	2.0362	0.9985	2.6446
N3	1.2851	2.4522		2.0662	2.5853	1.0401
H4	1.0868	2.0362	2.0662		2.8739	2.9528
H5	1.9847	0.9985	2.5853	2.8739		2.3654
H6	1.9631	2.6446	1.0401	2.9528	2.3654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.600	C1	N3	H6	114.777
O2	C1	N3	130.664	O2	C1	H4	108.393
N3	C1	H4	120.943