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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	-32.824504
Energy at 298.15K	-32.828370
HF Energy	-32.497601
Nuclear repulsion energy	38.838045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3560	41.25
2	A'	3392	3311	10.06
3	A'	3026	2953	61.34
4	A'	1627	1588	116.45
5	A'	1382	1349	7.65
6	A'	1265	1235	105.70
7	A'	1133	1105	79.26
8	A'	973	950	275.71
9	A'	575	562	2.07
10	A"	999	975	4.09
11	A"	815	796	96.85
12	A"	330	322	107.72

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-1.035	-0.561
N3	1.236	-0.010
H4	-0.355	1.455
H5	-1.922	-0.137
H6	1.900	0.784

	C1	O2	N3	H4	H5	H6
C1		1.4188	1.3059	1.1037	1.9979	1.9365
O2	1.4188		2.3371	2.1270	0.9830	3.2283
N3	1.3059	2.3371		2.1634	3.1607	1.0351
H4	1.1037	2.1270	2.1634		2.2330	2.3529
H5	1.9979	0.9830	3.1607	2.2330		3.9310
H6	1.9365	3.2283	1.0351	2.3529	3.9310

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/CEP-121G

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	111.276	C1	N3	H6	111.103
O2	C1	N3	118.068	O2	C1	H4	114.384
N3	C1	H4	127.548

	hartrees
Energy at 0K	-32.837378
Energy at 298.15K	-32.841468
HF Energy	-32.511891
Nuclear repulsion energy	39.123888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3491	36.07
2	A'	3420	3338	9.03
3	A'	3135	3060	26.38
4	A'	1599	1561	173.73
5	A'	1363	1330	11.88
6	A'	1337	1305	32.98
7	A'	1132	1105	65.24
8	A'	992	968	241.95
9	A'	538	525	55.98
10	A"	1020	996	3.82
11	A"	823	804	82.72
12	A"	617	602	232.83

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.144	-0.366
N3	1.195	-0.083
H4	-0.295	1.504
H5	-0.867	-1.315
H6	1.952	0.619

	C1	O2	N3	H4	H5	H6
C1		1.4054	1.3087	1.0946	1.9661	1.9593
O2	1.4054		2.3563	2.0538	0.9887	3.2491
N3	1.3087	2.3563		2.1774	2.4014	1.0325
H4	1.0946	2.0538	2.1774		2.8763	2.4153
H5	1.9661	0.9887	2.4014	2.8763		3.4181
H6	1.9593	3.2491	1.0325	2.4153	3.4181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.182	C1	N3	H6	113.097
O2	C1	N3	120.453	O2	C1	H4	109.852
N3	C1	H4	129.695

	hartrees
Energy at 0K	-32.831710
Energy at 298.15K	-32.835684
HF Energy	-32.503705
Nuclear repulsion energy	38.766062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3506	23.83
2	A'	3340	3260	21.07
3	A'	3228	3150	7.87
4	A'	1572	1534	157.17
5	A'	1411	1378	0.22
6	A'	1266	1235	35.52
7	A'	1081	1055	231.16
8	A'	954	931	157.36
9	A'	531	518	35.90
10	A"	1084	1058	119.73
11	A"	800	781	33.02
12	A"	475	463	134.79

Atom	x (Å)	y (Å)
C1	0.000	0.460
O2	-1.145	-0.397
N3	1.273	0.163
H4	-0.338	1.493
H5	-0.903	-1.355
H6	1.489	-0.854

	C1	O2	N3	H4	H5	H6
C1		1.4301	1.3072	1.0872	2.0270	1.9856
O2	1.4301		2.4818	2.0552	0.9873	2.6730
N3	1.3072	2.4818		2.0895	2.6532	1.0392
H4	1.0872	2.0552	2.0895		2.9032	2.9743
H5	2.0270	0.9873	2.6532	2.9032		2.4444
H6	1.9856	2.6730	1.0392	2.9743	2.4444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.679	C1	N3	H6	115.137
O2	C1	N3	130.038	O2	C1	H4	108.691
N3	C1	H4	121.270