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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	-169.460935
Energy at 298.15K	-169.464909
HF Energy	-168.934302
Nuclear repulsion energy	70.326669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3747	80.93
2	A'	3535	3409	8.57
3	A'	3108	2998	34.79
4	A'	1771	1708	187.45
5	A'	1431	1380	17.45
6	A'	1350	1302	156.10
7	A'	1211	1168	46.21
8	A'	1072	1034	189.05
9	A'	610	588	0.81
10	A"	1035	999	2.60
11	A"	837	808	62.04
12	A"	371	358	68.38

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-1.011	-0.536
N3	1.206	-0.022
H4	-0.330	1.433
H5	-1.856	-0.074
H6	1.828	0.792

	C1	O2	N3	H4	H5	H6
C1		1.3645	1.2717	1.1030	1.9110	1.8734
O2	1.3645		2.2760	2.0836	0.9630	3.1336
N3	1.2717	2.2760		2.1158	3.0629	1.0234
H4	1.1030	2.0836	2.1158		2.1454	2.2511
H5	1.9110	0.9630	3.0629	2.1454		3.7843
H6	1.8734	3.1336	1.0234	2.2511	3.7843

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/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	109.166	C1	N3	H6	108.945
O2	C1	N3	119.353	O2	C1	H4	114.804
N3	C1	H4	125.843

	hartrees
Energy at 0K	-169.469082
Energy at 298.15K	-169.473231
HF Energy	-168.943637
Nuclear repulsion energy	70.656547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3666	57.72
2	A'	3544	3418	8.50
3	A'	3170	3058	18.76
4	A'	1750	1688	265.41
5	A'	1410	1360	18.73
6	A'	1390	1341	1.16
7	A'	1211	1168	81.81
8	A'	1083	1045	194.78
9	A'	589	568	45.98
10	A"	1053	1016	0.36
11	A"	841	811	37.68
12	A"	595	574	162.11

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.120	-0.344
N3	1.167	-0.092
H4	-0.256	1.489
H5	-0.827	-1.267
H6	1.872	0.649

	C1	O2	N3	H4	H5	H6
C1		1.3557	1.2747	1.0987	1.8790	1.8862
O2	1.3557		2.3012	2.0257	0.9692	3.1526
N3	1.2747	2.3012		2.1271	2.3145	1.0225
H4	1.0987	2.0257	2.1271		2.8143	2.2882
H5	1.8790	0.9692	2.3145	2.8143		3.3098
H6	1.8862	3.1526	1.0225	2.2882	3.3098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.658	C1	N3	H6	109.900
O2	C1	N3	122.025	O2	C1	H4	110.806
N3	C1	H4	127.169

	hartrees
Energy at 0K	-169.463516
Energy at 298.15K	-169.467593
HF Energy	-168.937354
Nuclear repulsion energy	70.289291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3695	42.56
2	A'	3463	3340	8.94
3	A'	3218	3104	8.04
4	A'	1749	1687	253.68
5	A'	1414	1364	3.84
6	A'	1374	1326	25.01
7	A'	1150	1109	220.41
8	A'	1087	1048	72.40
9	A'	589	569	32.47
10	A"	1083	1045	66.11
11	A"	855	825	41.06
12	A"	489	471	74.77

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.107	-0.357
N3	1.232	0.123
H4	-0.300	1.499
H5	-0.830	-1.283
H6	1.361	-0.897

	C1	O2	N3	H4	H5	H6
C1		1.3673	1.2737	1.0951	1.9177	1.9118
O2	1.3673		2.3880	2.0235	0.9667	2.5263
N3	1.2737	2.3880		2.0593	2.4962	1.0284
H4	1.0951	2.0235	2.0593		2.8319	2.9154
H5	1.9177	0.9667	2.4962	2.8319		2.2247
H6	1.9118	2.5263	1.0284	2.9154	2.2247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.296	C1	N3	H6	111.846
O2	C1	N3	129.397	O2	C1	H4	110.033
N3	C1	H4	120.570