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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	-169.486129
Energy at 298.15K	-169.490078
HF Energy	-168.932739
Nuclear repulsion energy	69.968601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3816	3731
2	A'	3487	3410
3	A'	3073	3005
4	A'	1711	1673
5	A'	1399	1368
6	A'	1325	1296
7	A'	1188	1162
8	A'	1045	1022
9	A'	596	582
10	A"	998	976
11	A"	816	798
12	A"	377	368

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-1.016	-0.536
N3	1.213	-0.026
H4	-0.333	1.440
H5	-1.861	-0.066
H6	1.836	0.790

	C1	O2	N3	H4	H5	H6
C1		1.3720	1.2805	1.1055	1.9152	1.8797
O2	1.3720		2.2864	2.0908	0.9672	3.1452
N3	1.2805	2.2864		2.1301	3.0740	1.0267
H4	1.1055	2.0908	2.1301		2.1452	2.2641
H5	1.9152	0.9672	3.0740	2.1452		3.7947
H6	1.8797	3.1452	1.0267	2.2641	3.7947

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD(T)/aug-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	108.677	C1	N3	H6	108.619
O2	C1	N3	119.033	O2	C1	H4	114.683
N3	C1	H4	126.284

	hartrees
Energy at 0K	-169.494363
Energy at 298.15K	-169.498481
HF Energy	-168.942075
Nuclear repulsion energy	70.302894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3723	3640
2	A'	3494	3416
3	A'	3142	3072
4	A'	1688	1651
5	A'	1377	1346
6	A'	1369	1338
7	A'	1187	1160
8	A'	1057	1033
9	A'	575	562
10	A"	1015	992
11	A"	819	801
12	A"	597	584

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	-1.126	-0.342
N3	1.173	-0.098
H4	-0.258	1.495
H5	-0.822	-1.268
H6	1.881	0.645

	C1	O2	N3	H4	H5	H6
C1		1.3628	1.2839	1.1007	1.8817	1.8936
O2	1.3628		2.3119	2.0320	0.9740	3.1649
N3	1.2839	2.3119		2.1412	2.3124	1.0259
H4	1.1007	2.0320	2.1412		2.8195	2.3020
H5	1.8817	0.9740	2.3124	2.8195		3.3108
H6	1.8936	3.1649	1.0259	2.3020	3.3108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.067	C1	N3	H6	109.624
O2	C1	N3	121.702	O2	C1	H4	110.696
N3	C1	H4	127.601

	hartrees
Energy at 0K	-169.489147
Energy at 298.15K	-169.493193
HF Energy	-168.935641
Nuclear repulsion energy	69.864700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3756	3673
2	A'	3414	3338
3	A'	3193	3122
4	A'	1685	1648
5	A'	1392	1361
6	A'	1348	1318
7	A'	1126	1101
8	A'	1051	1028
9	A'	571	559
10	A"	1052	1028
11	A"	825	806
12	A"	494	483

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.116	-0.359
N3	1.242	0.125
H4	-0.304	1.501
H5	-0.829	-1.287
H6	1.368	-0.899

	C1	O2	N3	H4	H5	H6
C1		1.3767	1.2826	1.0970	1.9220	1.9192
O2	1.3767		2.4067	2.0300	0.9713	2.5418
N3	1.2826	2.4067		2.0692	2.5061	1.0318
H4	1.0970	2.0300	2.0692		2.8373	2.9250
H5	1.9220	0.9713	2.5061	2.8373		2.2307
H6	1.9192	2.5418	1.0318	2.9250	2.2307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.652	C1	N3	H6	111.575
O2	C1	N3	129.612	O2	C1	H4	109.777
N3	C1	H4	120.610