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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	-169.489427
Energy at 298.15K	-169.493432
HF Energy	-168.921277
Nuclear repulsion energy	70.827130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3678	87.70
2	A'	3590	3390	11.22
3	A'	3113	2940	44.78
4	A'	1763	1666	154.45
5	A'	1431	1352	10.36
6	A'	1350	1275	168.02
7	A'	1208	1141	31.80
8	A'	1076	1016	197.91
9	A'	614	580	1.59
10	A"	1048	990	4.91
11	A"	848	801	57.79
12	A"	403	381	65.08

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.006	-0.525
N3	1.200	-0.029
H4	-0.331	1.420
H5	-1.840	-0.049
H6	1.820	0.776

	C1	O2	N3	H4	H5	H6
C1		1.3506	1.2663	1.0947	1.8886	1.8635
O2	1.3506		2.2605	2.0585	0.9603	3.1111
N3	1.2663	2.2605		2.1077	3.0397	1.0164
H4	1.0947	2.0585	2.1077		2.1058	2.2457
H5	1.8886	0.9603	3.0397	2.1058		3.7521
H6	1.8635	3.1111	1.0164	2.2457	3.7521

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/6-31G(2df,p)

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	108.437	C1	N3	H6	108.957
O2	C1	N3	119.463	O2	C1	H4	114.251
N3	C1	H4	126.286

	hartrees
Energy at 0K	-169.498885
Energy at 298.15K	-169.503054
HF Energy	-168.930966
Nuclear repulsion energy	71.157117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3575	63.19
2	A'	3594	3395	11.57
3	A'	3185	3008	24.32
4	A'	1740	1643	213.27
5	A'	1404	1327	17.45
6	A'	1398	1320	9.77
7	A'	1200	1133	110.07
8	A'	1085	1025	157.98
9	A'	588	555	49.87
10	A"	1065	1006	0.15
11	A"	848	801	27.09
12	A"	644	608	170.85

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.114	-0.332
N3	1.159	-0.101
H4	-0.259	1.476
H5	-0.804	-1.249
H6	1.866	0.628

	C1	O2	N3	H4	H5	H6
C1		1.3428	1.2696	1.0898	1.8506	1.8782
O2	1.3428		2.2850	1.9995	0.9684	3.1315
N3	1.2696	2.2850		2.1208	2.2746	1.0159
H4	1.0898	1.9995	2.1208		2.7790	2.2886
H5	1.8506	0.9684	2.2746	2.7790		3.2647
H6	1.8782	3.1315	1.0159	2.2886	3.2647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.247	C1	N3	H6	110.044
O2	C1	N3	121.997	O2	C1	H4	110.135
N3	C1	H4	127.868

	hartrees
Energy at 0K	-169.493805
Energy at 298.15K	-169.497916
HF Energy	-168.925340
Nuclear repulsion energy	70.742294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3612	42.20
2	A'	3515	3320	3.56
3	A'	3243	3063	9.35
4	A'	1734	1637	211.71
5	A'	1430	1351	0.71
6	A'	1374	1297	24.10
7	A'	1131	1068	266.14
8	A'	1094	1034	28.67
9	A'	595	562	33.89
10	A"	1099	1038	57.78
11	A"	859	811	50.70
12	A"	539	509	73.70

Atom	x (Å)	y (Å)
C1	0.000	0.436
O2	-1.105	-0.346
N3	1.228	0.119
H4	-0.297	1.481
H5	-0.820	-1.268
H6	1.355	-0.895

	C1	O2	N3	H4	H5	H6
C1		1.3539	1.2687	1.0858	1.8919	1.8996
O2	1.3539		2.3790	1.9979	0.9651	2.5202
N3	1.2687	2.3790		2.0446	2.4741	1.0217
H4	1.0858	1.9979	2.0446		2.7988	2.8934
H5	1.8919	0.9651	2.4741	2.7988		2.2071
H6	1.8996	2.5202	1.0217	2.8934	2.2071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.171	C1	N3	H6	111.617
O2	C1	N3	130.191	O2	C1	H4	109.467
N3	C1	H4	120.342