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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	-166.834958
Energy at 298.15K	-166.838707
HF Energy	-166.661986
Nuclear repulsion energy	67.997882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3905	3472	15.35
2	A'	3584	3186	13.41
3	A'	3372	2998	5.97
4	A'	1792	1593	47.90
5	A'	1555	1382	37.80
6	A'	1405	1249	16.31
7	A'	1323	1176	69.08
8	A'	1142	1015	86.38
9	A'	563	501	1.11
10	A"	1080	960	4.93
11	A"	797	708	23.03
12	A"	334	297	33.21

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-1.046	-0.543
N3	1.244	-0.061
H4	-0.310	1.476
H5	-1.876	0.040
H6	1.846	0.826

	C1	O2	N3	H4	H5	H6
C1		1.4115	1.3285	1.1151	1.9113	1.8935
O2	1.4115		2.3406	2.1487	1.0145	3.1998
N3	1.3285	2.3406		2.1857	3.1221	1.0720
H4	1.1151	2.1487	2.1857		2.1245	2.2517
H5	1.9113	1.0145	3.1221	2.1245		3.8043
H6	1.8935	3.1998	1.0720	2.2517	3.8043

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/STO-3G

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	102.742	C1	N3	H6	103.629
O2	C1	N3	117.316	O2	C1	H4	116.025
N3	C1	H4	126.658

	hartrees
Energy at 0K	-166.845951
Energy at 298.15K	-166.849950
HF Energy	-166.672598
Nuclear repulsion energy	68.546822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3437	19.45
2	A'	3599	3200	8.47
3	A'	3446	3063	1.04
4	A'	1772	1575	89.87
5	A'	1590	1413	7.06
6	A'	1420	1263	9.51
7	A'	1275	1133	16.44
8	A'	1150	1022	82.53
9	A'	537	478	28.92
10	A"	1091	970	0.01
11	A"	829	737	43.92
12	A"	654	582	80.26

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.156	-0.339
N3	1.193	-0.132
H4	-0.248	1.532
H5	-0.753	-1.273
H6	1.895	0.675

	C1	O2	N3	H4	H5	H6
C1		1.3993	1.3276	1.1104	1.8808	1.9081
O2	1.3993		2.3580	2.0798	1.0177	3.2146
N3	1.3276	2.3580		2.2018	2.2560	1.0697
H4	1.1104	2.0798	2.2018		2.8510	2.3079
H5	1.8808	1.0177	2.2560	2.8510		3.2875
H6	1.9081	3.2146	1.0697	2.3079	3.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	101.001	C1	N3	H6	104.973
O2	C1	N3	119.672	O2	C1	H4	111.409
N3	C1	H4	128.920

	hartrees
Energy at 0K	-166.843460
Energy at 298.15K	-166.847410
HF Energy	-166.668044
Nuclear repulsion energy	68.165875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3418	29.46
2	A'	3507	3118	31.03
3	A'	3502	3113	3.20
4	A'	1740	1546	55.93
5	A'	1569	1395	11.12
6	A'	1502	1336	7.05
7	A'	1280	1138	43.46
8	A'	1128	1003	54.88
9	A'	560	498	31.94
10	A"	1169	1039	33.59
11	A"	806	717	5.32
12	A"	544	484	67.64

Atom	x (Å)	y (Å)
C1	0.000	0.460
O2	-1.150	-0.349
N3	1.281	0.109
H4	-0.271	1.534
H5	-0.763	-1.292
H6	1.266	-0.970

	C1	O2	N3	H4	H5	H6
C1		1.4062	1.3282	1.1073	1.9115	1.9100
O2	1.4062		2.4734	2.0784	1.0192	2.4942
N3	1.3282	2.4734		2.1068	2.4780	1.0786
H4	1.1073	2.0784	2.1068		2.8689	2.9377
H5	1.9115	1.0192	2.4780	2.8689		2.0546
H6	1.9100	2.4942	1.0786	2.9377	2.0546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.857	C1	N3	H6	104.565
O2	C1	N3	129.497	O2	C1	H4	111.005
N3	C1	H4	119.497