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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	-169.686941
Energy at 298.15K	-169.690937
HF Energy	-168.975912
Nuclear repulsion energy	70.792929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3844	3726
2	A'	3534	3426
3	A'	3081	2986
4	A'	1725	1672
5	A'	1401	1358
6	A'	1329	1288
7	A'	1191	1155
8	A'	1055	1022
9	A'	608	589
10	A"	1026	995
11	A"	831	806
12	A"	405	393

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-1.005	-0.530
N3	1.199	-0.023
H4	-0.331	1.416
H5	-1.845	-0.064
H6	1.822	0.778

	C1	O2	N3	H4	H5	H6
C1		1.3551	1.2645	1.0888	1.8979	1.8654
O2	1.3551		2.2612	2.0600	0.9611	3.1150
N3	1.2645	2.2612		2.1003	3.0446	1.0149
H4	1.0888	2.0600	2.1003		2.1182	2.2457
H5	1.8979	0.9611	3.0446	2.1182		3.7631
H6	1.8654	3.1150	1.0149	2.2457	3.7631

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4=FULL/aug-cc-pVTZ

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	108.860	C1	N3	H6	109.358
O2	C1	N3	119.314	O2	C1	H4	114.465
N3	C1	H4	126.221

	hartrees
Energy at 0K	-169.695208
Energy at 298.15K	-169.699352
HF Energy	-168.984975
Nuclear repulsion energy	71.104534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3742	3627
2	A'	3536	3428
3	A'	3149	3052
4	A'	1700	1648
5	A'	1384	1342
6	A'	1373	1331
7	A'	1185	1149
8	A'	1064	1031
9	A'	581	563
10	A"	1044	1012
11	A"	831	805
12	A"	619	600

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.114	-0.338
N3	1.160	-0.094
H4	-0.257	1.472
H5	-0.815	-1.259
H6	1.867	0.633

	C1	O2	N3	H4	H5	H6
C1		1.3468	1.2681	1.0842	1.8650	1.8792
O2	1.3468		2.2868	2.0027	0.9685	3.1352
N3	1.2681	2.2868		2.1120	2.2923	1.0146
H4	1.0842	2.0027	2.1120		2.7873	2.2835
H5	1.8650	0.9685	2.2923	2.7873		3.2819
H6	1.8792	3.1352	1.0146	2.2835	3.2819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.173	C1	N3	H6	110.322
O2	C1	N3	121.954	O2	C1	H4	110.473
N3	C1	H4	127.574

	hartrees
Energy at 0K	-169.689952
Energy at 298.15K	-169.694029
HF Energy	-168.978601
Nuclear repulsion energy	70.676331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3777	3661
2	A'	3456	3350
3	A'	3202	3104
4	A'	1697	1645
5	A'	1406	1362
6	A'	1349	1308
7	A'	1124	1089
8	A'	1071	1039
9	A'	583	565
10	A"	1067	1034
11	A"	842	817
12	A"	511	496

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.103	-0.353
N3	1.227	0.123
H4	-0.299	1.480
H5	-0.822	-1.277
H6	1.362	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3599	1.2673	1.0807	1.9049	1.9035
O2	1.3599		2.3780	2.0024	0.9656	2.5224
N3	1.2673	2.3780		2.0418	2.4808	1.0204
H4	1.0807	2.0024	2.0418		2.8063	2.8928
H5	1.9049	0.9656	2.4808	2.8063		2.2175
H6	1.9035	2.5224	1.0204	2.8928	2.2175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.814	C1	N3	H6	112.180
O2	C1	N3	129.654	O2	C1	H4	109.729
N3	C1	H4	120.617