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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	-169.578282
Energy at 298.15K	-169.582288
HF Energy	-168.971707
Nuclear repulsion energy	70.814459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3677	91.65
2	A'	3561	3382	12.00
3	A'	3102	2945	47.95
4	A'	1745	1657	164.29
5	A'	1420	1348	10.16
6	A'	1338	1270	156.39
7	A'	1196	1136	35.67
8	A'	1069	1015	208.44
9	A'	615	584	1.27
10	A"	1041	988	2.68
11	A"	839	797	59.83
12	A"	403	383	65.45

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.005	-0.531
N3	1.200	-0.023
H4	-0.332	1.416
H5	-1.841	-0.058
H6	1.812	0.788

	C1	O2	N3	H4	H5	H6
C1		1.3536	1.2646	1.0913	1.8919	1.8578
O2	1.3536		2.2627	2.0594	0.9612	3.1097
N3	1.2646	2.2627		2.1015	3.0418	1.0151
H4	1.0913	2.0594	2.1015		2.1092	2.2339
H5	1.8919	0.9612	3.0418	2.1092		3.7496
H6	1.8578	3.1097	1.0151	2.2339	3.7496

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/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	108.442	C1	N3	H6	108.670
O2	C1	N3	119.548	O2	C1	H4	114.350
N3	C1	H4	126.102

	hartrees
Energy at 0K	-169.587367
Energy at 298.15K	-169.591530
HF Energy	-168.981229
Nuclear repulsion energy	71.168509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3575	65.08
2	A'	3566	3386	11.84
3	A'	3174	3013	24.54
4	A'	1722	1635	228.03
5	A'	1399	1329	20.70
6	A'	1383	1313	2.00
7	A'	1191	1131	101.08
8	A'	1078	1024	174.01
9	A'	586	557	50.65
10	A"	1058	1005	0.91
11	A"	841	799	30.33
12	A"	631	599	166.56

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.114	-0.335
N3	1.158	-0.098
H4	-0.255	1.475
H5	-0.803	-1.253
H6	1.861	0.634

	C1	O2	N3	H4	H5	H6
C1		1.3449	1.2680	1.0864	1.8548	1.8732
O2	1.3449		2.2842	2.0033	0.9689	3.1285
N3	1.2680	2.2842		2.1140	2.2765	1.0145
H4	1.0864	2.0033	2.1140		2.7824	2.2766
H5	1.8548	0.9689	2.2765	2.7824		3.2649
H6	1.8732	3.1285	1.0145	2.2766	3.2649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.415	C1	N3	H6	109.807
O2	C1	N3	121.876	O2	C1	H4	110.524
N3	C1	H4	127.600

	hartrees
Energy at 0K	-169.582069
Energy at 298.15K	-169.586168
HF Energy	-168.975232
Nuclear repulsion energy	70.760018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3609	45.98
2	A'	3483	3307	6.79
3	A'	3224	3061	8.73
4	A'	1717	1630	223.98
5	A'	1419	1347	1.40
6	A'	1359	1291	31.59
7	A'	1126	1069	257.09
8	A'	1089	1034	41.61
9	A'	592	562	33.76
10	A"	1088	1033	65.92
11	A"	851	808	47.80
12	A"	521	494	69.66

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.102	-0.350
N3	1.226	0.120
H4	-0.296	1.482
H5	-0.813	-1.272
H6	1.348	-0.893

	C1	O2	N3	H4	H5	H6
C1		1.3568	1.2670	1.0828	1.8955	1.8965
O2	1.3568		2.3752	2.0023	0.9659	2.5099
N3	1.2670	2.3752		2.0423	2.4683	1.0207
H4	1.0828	2.0023	2.0423		2.8022	2.8889
H5	1.8955	0.9659	2.4683	2.8022		2.1936
H6	1.8965	2.5099	1.0207	2.8889	2.1936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.206	C1	N3	H6	111.538
O2	C1	N3	129.681	O2	C1	H4	109.810
N3	C1	H4	120.509