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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	-169.439450
Energy at 298.15K	-169.443406
HF Energy	-168.914996
Nuclear repulsion energy	70.161612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3854	3727
2	A'	3499	3384
3	A'	3050	2949
4	A'	1745	1687
5	A'	1414	1367
6	A'	1346	1301
7	A'	1199	1159
8	A'	1071	1035
9	A'	605	585
10	A"	1021	987
11	A"	827	800
12	A"	368	356

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.015	-0.531
N3	1.211	-0.032
H4	-0.336	1.438
H5	-1.845	-0.036
H6	1.820	0.797

	C1	O2	N3	H4	H5	H6
C1		1.3638	1.2794	1.1104	1.8915	1.8672
O2	1.3638		2.2812	2.0834	0.9668	3.1306
N3	1.2794	2.2812		2.1344	3.0564	1.0287
H4	1.1104	2.0834	2.1344		2.1101	2.2491
H5	1.8915	0.9668	3.0564	2.1101		3.7587
H6	1.8672	3.1306	1.0287	2.2491	3.7587

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP4/cc-pVDZ

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	107.269	C1	N3	H6	107.490
O2	C1	N3	119.285	O2	C1	H4	114.322
N3	C1	H4	126.392

	hartrees
Energy at 0K	-169.449365
Energy at 298.15K	-169.453510
HF Energy	-168.925673
Nuclear repulsion energy	70.517911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3745	3621
2	A'	3507	3391
3	A'	3131	3028
4	A'	1723	1666
5	A'	1395	1349
6	A'	1383	1337
7	A'	1197	1157
8	A'	1078	1042
9	A'	575	556
10	A"	1034	1000
11	A"	829	802
12	A"	631	610

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.124	-0.335
N3	1.169	-0.106
H4	-0.264	1.495
H5	-0.798	-1.254
H6	1.871	0.645

	C1	O2	N3	H4	H5	H6
C1		1.3549	1.2826	1.1050	1.8562	1.8843
O2	1.3549		2.3042	2.0218	0.9751	3.1511
N3	1.2826	2.3042		2.1485	2.2775	1.0281
H4	1.1050	2.0218	2.1485		2.8002	2.2978
H5	1.8562	0.9751	2.2775	2.8002		3.2757
H6	1.8843	3.1511	1.0281	2.2978	3.2757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.435	C1	N3	H6	108.765
O2	C1	N3	121.742	O2	C1	H4	110.135
N3	C1	H4	128.123

	hartrees
Energy at 0K	-169.445196
Energy at 298.15K	-169.449280
HF Energy	-168.920043
Nuclear repulsion energy	70.102058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3771	3646
2	A'	3408	3296
3	A'	3194	3089
4	A'	1714	1658
5	A'	1404	1358
6	A'	1371	1325
7	A'	1143	1105
8	A'	1091	1054
9	A'	573	554
10	A"	1072	1037
11	A"	835	807
12	A"	528	511

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.114	-0.350
N3	1.241	0.119
H4	-0.298	1.502
H5	-0.808	-1.273
H6	1.334	-0.913

	C1	O2	N3	H4	H5	H6
C1		1.3667	1.2821	1.1007	1.8955	1.9012
O2	1.3667		2.4008	2.0232	0.9725	2.5119
N3	1.2821	2.4008		2.0687	2.4763	1.0355
H4	1.1007	2.0232	2.0687		2.8208	2.9140
H5	1.8955	0.9725	2.4763	2.8208		2.1718
H6	1.9012	2.5119	1.0355	2.9140	2.1718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.045	C1	N3	H6	109.777
O2	C1	N3	129.992	O2	C1	H4	109.698
N3	C1	H4	120.310