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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	-166.834259
Energy at 298.15K	-166.838007
HF Energy	-166.661951
Nuclear repulsion energy	67.991965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3905	3405	15.33
2	A'	3583	3124	13.42
3	A'	3372	2940	5.96
4	A'	1792	1562	47.77
5	A'	1555	1355	37.80
6	A'	1405	1225	16.28
7	A'	1323	1153	69.25
8	A'	1141	995	86.24
9	A'	563	491	1.11
10	A"	1080	942	4.92
11	A"	797	695	23.05
12	A"	334	292	33.22

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		1.4116	1.3287	1.1152	1.9114	1.8936
O2	1.4116		2.3408	2.1488	1.0145	3.2000
N3	1.3287	2.3408		2.1859	3.1224	1.0721
H4	1.1152	2.1488	2.1859		2.1246	2.2518
H5	1.9114	1.0145	3.1224	2.1246		3.8044
H6	1.8936	3.2000	1.0721	2.2518	3.8044

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/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	102.739	C1	N3	H6	103.621
O2	C1	N3	117.316	O2	C1	H4	116.025
N3	C1	H4	126.659

	hartrees
Energy at 0K	-166.845252
Energy at 298.15K	-166.849250
HF Energy	-166.672565
Nuclear repulsion energy	68.541060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3371	19.44
2	A'	3599	3138	8.48
3	A'	3445	3004	1.04
4	A'	1771	1544	89.84
5	A'	1589	1386	7.06
6	A'	1420	1238	9.53
7	A'	1275	1112	16.43
8	A'	1150	1003	82.48
9	A'	537	469	28.92
10	A"	1091	952	0.01
11	A"	829	723	43.92
12	A"	654	571	80.30

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.156	-0.339
N3	1.193	-0.132
H4	-0.248	1.533
H5	-0.753	-1.273
H6	1.895	0.675

	C1	O2	N3	H4	H5	H6
C1		1.3994	1.3278	1.1105	1.8809	1.9082
O2	1.3994		2.3582	2.0800	1.0178	3.2148
N3	1.3278	2.3582		2.2020	2.2562	1.0698
H4	1.1105	2.0800	2.2020		2.8511	2.3079
H5	1.8809	1.0178	2.2562	2.8511		3.2877
H6	1.9082	3.2148	1.0698	2.3079	3.2877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	100.999	C1	N3	H6	104.966
O2	C1	N3	119.670	O2	C1	H4	111.410
N3	C1	H4	128.920

	hartrees
Energy at 0K	-166.842760
Energy at 298.15K	-166.846710
HF Energy	-166.668010
Nuclear repulsion energy	68.160195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3352	29.43
2	A'	3507	3058	31.10
3	A'	3501	3053	3.12
4	A'	1739	1516	55.90
5	A'	1569	1368	11.16
6	A'	1502	1310	7.01
7	A'	1280	1116	43.44
8	A'	1128	984	54.86
9	A'	560	489	31.94
10	A"	1169	1019	33.61
11	A"	806	703	5.33
12	A"	544	475	67.66

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		1.4063	1.3284	1.1073	1.9116	1.9101
O2	1.4063		2.4736	2.0785	1.0192	2.4943
N3	1.3284	2.4736		2.1070	2.4781	1.0787
H4	1.1073	2.0785	2.1070		2.8690	2.9379
H5	1.9116	1.0192	2.4781	2.8690		2.0546
H6	1.9101	2.4943	1.0787	2.9379	2.0546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	102.855	C1	N3	H6	104.560
O2	C1	N3	129.494	O2	C1	H4	111.006
N3	C1	H4	119.500