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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	-169.590432
Energy at 298.15K	-169.594433
HF Energy	-168.972417
Nuclear repulsion energy	70.951192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3913	3683	80.19
2	A'	3565	3355	6.97
3	A'	3099	2917	44.70
4	A'	1790	1685	175.18
5	A'	1449	1363	17.07
6	A'	1362	1282	156.23
7	A'	1218	1146	46.77
8	A'	1085	1022	197.72
9	A'	622	586	0.99
10	A"	1062	1000	3.86
11	A"	848	798	55.97
12	A"	380	358	68.35

Atom	x (Å)	y (Å)
C1	0.000	0.374
O2	-1.002	-0.534
N3	1.198	-0.015
H4	-0.333	1.413
H5	-1.840	-0.070
H6	1.809	0.794

	C1	O2	N3	H4	H5	H6
C1		1.3524	1.2591	1.0909	1.8928	1.8569
O2	1.3524		2.2606	2.0587	0.9576	3.1090
N3	1.2591	2.2606		2.0928	3.0383	1.0135
H4	1.0909	2.0587	2.0928		2.1143	2.2292
H5	1.8928	0.9576	3.0383	2.1143		3.7497
H6	1.8569	3.1090	1.0135	2.2292	3.7497

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD/cc-pVTZ

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	108.849	C1	N3	H6	109.107
O2	C1	N3	119.862	O2	C1	H4	114.403
N3	C1	H4	125.735

	hartrees
Energy at 0K	-169.599260
Energy at 298.15K	-169.603431
HF Energy	-168.981983
Nuclear repulsion energy	71.303484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3596	57.94
2	A'	3571	3361	7.31
3	A'	3165	2979	24.10
4	A'	1764	1660	247.15
5	A'	1428	1344	26.00
6	A'	1402	1319	0.27
7	A'	1215	1143	91.41
8	A'	1095	1031	184.32
9	A'	595	560	49.94
10	A"	1076	1013	0.08
11	A"	852	802	32.02
12	A"	613	577	167.80

Atom	x (Å)	y (Å)
C1	0.000	0.416
O2	-1.111	-0.340
N3	1.156	-0.090
H4	-0.254	1.472
H5	-0.811	-1.256
H6	1.857	0.641

	C1	O2	N3	H4	H5	H6
C1		1.3438	1.2625	1.0863	1.8587	1.8708
O2	1.3438		2.2809	2.0046	0.9643	3.1260
N3	1.2625	2.2809		2.1053	2.2866	1.0129
H4	1.0863	2.0046	2.1053		2.7849	2.2695
H5	1.8587	0.9643	2.2866	2.7849		3.2737
H6	1.8708	3.1260	1.0129	2.2695	3.2737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.108	C1	N3	H6	110.129
O2	C1	N3	122.093	O2	C1	H4	110.709
N3	C1	H4	127.198

	hartrees
Energy at 0K	-169.594034
Energy at 298.15K	-169.598137
HF Energy	-168.975993
Nuclear repulsion energy	70.951839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3624	40.71
2	A'	3484	3279	6.04
3	A'	3213	3024	9.49
4	A'	1761	1657	244.12
5	A'	1431	1347	3.73
6	A'	1388	1306	29.43
7	A'	1153	1085	240.09
8	A'	1110	1045	55.59
9	A'	602	566	35.01
10	A"	1099	1034	63.19
11	A"	868	817	49.89
12	A"	500	470	74.12

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.097	-0.352
N3	1.220	0.121
H4	-0.295	1.484
H5	-0.814	-1.271
H6	1.344	-0.891

	C1	O2	N3	H4	H5	H6
C1		1.3546	1.2619	1.0829	1.8969	1.8934
O2	1.3546		2.3651	2.0039	0.9617	2.5002
N3	1.2619	2.3651		2.0385	2.4646	1.0192
H4	1.0829	2.0039	2.0385		2.8038	2.8860
H5	1.8969	0.9617	2.4646	2.8038		2.1913
H6	1.8934	2.5002	1.0192	2.8860	2.1913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.771	C1	N3	H6	111.760
O2	C1	N3	129.321	O2	C1	H4	110.097
N3	C1	H4	120.582