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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	-169.406649
Energy at 298.15K	-169.410622
HF Energy	-168.914237
Nuclear repulsion energy	70.437627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3883	3653	89.78
2	A'	3598	3384	11.40
3	A'	3148	2961	47.59
4	A'	1747	1643	195.62
5	A'	1446	1360	5.26
6	A'	1338	1258	160.01
7	A'	1194	1123	44.16
8	A'	1072	1008	216.81
9	A'	611	574	1.61
10	A"	1035	973	2.83
11	A"	836	787	81.36
12	A"	382	360	81.44

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.010	-0.531
N3	1.206	-0.026
H4	-0.330	1.424
H5	-1.859	-0.070
H6	1.828	0.780

	C1	O2	N3	H4	H5	H6
C1		1.3612	1.2728	1.0923	1.9133	1.8704
O2	1.3612		2.2720	2.0691	0.9660	3.1253
N3	1.2728	2.2720		2.1115	3.0648	1.0179
H4	1.0923	2.0691	2.1115		2.1379	2.2514
H5	1.9133	0.9660	3.0648	2.1379		3.7834
H6	1.8704	3.1253	1.0179	2.2514	3.7834

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/6-31+G**

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	109.431	C1	N3	H6	108.967
O2	C1	N3	119.179	O2	C1	H4	114.546
N3	C1	H4	126.275

	hartrees
Energy at 0K	-169.416710
Energy at 298.15K	-169.420855
HF Energy	-168.925171
Nuclear repulsion energy	70.771491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3562	64.94
2	A'	3608	3394	11.67
3	A'	3229	3037	22.09
4	A'	1723	1621	262.26
5	A'	1418	1334	12.30
6	A'	1378	1296	4.79
7	A'	1195	1124	106.68
8	A'	1079	1015	185.03
9	A'	586	552	53.78
10	A"	1051	989	1.76
11	A"	836	787	45.26
12	A"	618	581	199.70

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.119	-0.336
N3	1.165	-0.099
H4	-0.257	1.479
H5	-0.822	-1.263
H6	1.877	0.628

	C1	O2	N3	H4	H5	H6
C1		1.3522	1.2766	1.0870	1.8753	1.8877
O2	1.3522		2.2965	2.0094	0.9729	3.1470
N3	1.2766	2.2965		2.1242	2.3030	1.0171
H4	1.0870	2.0094	2.1242		2.7993	2.2970
H5	1.8753	0.9729	2.3030	2.7993		3.2951
H6	1.8877	3.1470	1.0171	2.2970	3.2951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.376	C1	N3	H6	110.262
O2	C1	N3	121.734	O2	C1	H4	110.466
N3	C1	H4	127.800

	hartrees
Energy at 0K	-169.410299
Energy at 298.15K	-169.414368
HF Energy	-168.918128
Nuclear repulsion energy	70.287494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3597	45.17
2	A'	3528	3319	7.18
3	A'	3292	3096	7.18
4	A'	1716	1614	262.14
5	A'	1436	1351	0.55
6	A'	1343	1263	36.05
7	A'	1120	1053	251.26
8	A'	1083	1019	61.18
9	A'	585	550	39.21
10	A"	1095	1030	78.47
11	A"	838	788	49.91
12	A"	507	477	89.70

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.110	-0.356
N3	1.235	0.125
H4	-0.300	1.483
H5	-0.837	-1.286
H6	1.369	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3673	1.2754	1.0825	1.9216	1.9100
O2	1.3673		2.3935	2.0091	0.9699	2.5352
N3	1.2754	2.3935		2.0499	2.5072	1.0226
H4	1.0825	2.0091	2.0499		2.8212	2.9005
H5	1.9216	0.9699	2.5072	2.8212		2.2416
H6	1.9100	2.5352	1.0226	2.9005	2.2416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.432	C1	N3	H6	111.967
O2	C1	N3	129.802	O2	C1	H4	109.643
N3	C1	H4	120.555