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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	-169.489505
Energy at 298.15K	-169.493513
HF Energy	-168.935548
Nuclear repulsion energy	70.743650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3669	64.17
2	A'	3579	3390	5.60
3	A'	3088	2925	63.22
4	A'	1765	1671	150.04
5	A'	1463	1385	11.64
6	A'	1371	1298	173.19
7	A'	1225	1160	69.94
8	A'	1089	1032	202.27
9	A'	626	593	1.20
10	A"	1051	995	5.93
11	A"	853	808	73.07
12	A"	393	372	87.42

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.006	-0.528
N3	1.202	-0.024
H4	-0.334	1.422
H5	-1.848	-0.067
H6	1.819	0.782

	C1	O2	N3	H4	H5	H6
C1		1.3530	1.2665	1.0974	1.9000	1.8639
O2	1.3530		2.2646	2.0628	0.9597	3.1144
N3	1.2665	2.2646		2.1088	3.0495	1.0154
H4	1.0974	2.0628	2.1088		2.1233	2.2460
H5	1.9000	0.9597	3.0495	2.1233		3.7638
H6	1.8639	3.1144	1.0154	2.2460	3.7638

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/6-311G*

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	109.302	C1	N3	H6	109.045
O2	C1	N3	119.615	O2	C1	H4	114.262
N3	C1	H4	126.123

	hartrees
Energy at 0K	-169.501070
Energy at 298.15K	-169.505258
HF Energy	-168.947376
Nuclear repulsion energy	71.128740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3568	45.71
2	A'	3588	3399	6.23
3	A'	3177	3009	32.02
4	A'	1741	1649	231.48
5	A'	1428	1352	26.60
6	A'	1407	1333	1.88
7	A'	1230	1164	114.49
8	A'	1097	1039	183.58
9	A'	595	563	56.25
10	A"	1066	1010	0.90
11	A"	852	807	34.25
12	A"	661	626	219.17

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.113	-0.332
N3	1.159	-0.101
H4	-0.262	1.479
H5	-0.817	-1.253
H6	1.872	0.620

	C1	O2	N3	H4	H5	H6
C1		1.3430	1.2702	1.0912	1.8612	1.8830
O2	1.3430		2.2835	2.0006	0.9673	3.1336
N3	1.2702	2.2835		2.1247	2.2868	1.0146
H4	1.0912	2.0006	2.1247		2.7873	2.3007
H5	1.8612	0.9673	2.2868	2.7873		3.2772
H6	1.8830	3.1336	1.0146	2.3007	3.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.194	C1	N3	H6	110.507
O2	C1	N3	121.784	O2	C1	H4	110.121
N3	C1	H4	128.095

	hartrees
Energy at 0K	-169.494907
Energy at 298.15K	-169.499022
HF Energy	-168.940813
Nuclear repulsion energy	70.626008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3599	28.43
2	A'	3497	3312	7.30
3	A'	3243	3071	12.18
4	A'	1731	1639	231.80
5	A'	1440	1364	0.41
6	A'	1385	1312	26.19
7	A'	1155	1094	282.90
8	A'	1104	1046	46.85
9	A'	599	567	37.77
10	A"	1101	1043	87.31
11	A"	855	810	53.89
12	A"	537	509	93.62

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.105	-0.349
N3	1.230	0.122
H4	-0.298	1.482
H5	-0.841	-1.277
H6	1.370	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3564	1.2695	1.0863	1.9098	1.9070
O2	1.3564		2.3820	2.0010	0.9646	2.5332
N3	1.2695	2.3820		2.0452	2.4998	1.0215
H4	1.0863	2.0010	2.0452		2.8120	2.8992
H5	1.9098	0.9646	2.4998	2.8120		2.2451
H6	1.9070	2.5332	1.0215	2.8992	2.2451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.584	C1	N3	H6	112.244
O2	C1	N3	130.198	O2	C1	H4	109.508
N3	C1	H4	120.294