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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	-169.522474
Energy at 298.15K	-169.526459
HF Energy	-168.948940
Nuclear repulsion energy	70.757958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3925	3723	84.97
2	A'	3578	3394	7.54
3	A'	3093	2934	57.40
4	A'	1758	1668	154.81
5	A'	1445	1371	8.40
6	A'	1360	1290	158.65
7	A'	1211	1149	49.25
8	A'	1084	1028	203.08
9	A'	621	589	0.77
10	A"	1047	993	3.70
11	A"	844	801	58.48
12	A"	372	353	71.65

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.006	-0.529
N3	1.202	-0.026
H4	-0.334	1.420
H5	-1.835	-0.047
H6	1.806	0.792

	C1	O2	N3	H4	H5	H6
C1		1.3536	1.2674	1.0967	1.8834	1.8535
O2	1.3536		2.2650	2.0627	0.9589	3.1075
N3	1.2674	2.2650		2.1096	3.0373	1.0171
H4	1.0967	2.0627	2.1096		2.0999	2.2301
H5	1.8834	0.9589	3.0373	2.0999		3.7369
H6	1.8535	3.1075	1.0171	2.2301	3.7369

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/6-311G**

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	107.849	C1	N3	H6	107.961
O2	C1	N3	119.546	O2	C1	H4	114.264
N3	C1	H4	126.191

	hartrees
Energy at 0K	-169.532837
Energy at 298.15K	-169.537010
HF Energy	-168.959891
Nuclear repulsion energy	71.123593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3620	57.90
2	A'	3584	3400	8.05
3	A'	3174	3011	30.53
4	A'	1736	1647	222.21
5	A'	1419	1346	17.64
6	A'	1404	1332	3.49
7	A'	1214	1152	104.30
8	A'	1090	1034	176.47
9	A'	594	563	52.39
10	A"	1062	1008	0.96
11	A"	842	799	28.59
12	A"	634	602	182.63

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.115	-0.334
N3	1.159	-0.101
H4	-0.260	1.478
H5	-0.798	-1.247
H6	1.859	0.636

	C1	O2	N3	H4	H5	H6
C1		1.3446	1.2707	1.0911	1.8469	1.8718
O2	1.3446		2.2858	2.0034	0.9667	3.1278
N3	1.2707	2.2858		2.1236	2.2680	1.0164
H4	1.0911	2.0034	2.1236		2.7779	2.2804
H5	1.8469	0.9667	2.2680	2.7779		3.2566
H6	1.8718	3.1278	1.0164	2.2804	3.2566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	104.897	C1	N3	H6	109.357
O2	C1	N3	121.830	O2	C1	H4	110.241
N3	C1	H4	127.929

	hartrees
Energy at 0K	-169.527231
Energy at 298.15K	-169.531334
HF Energy	-168.953759
Nuclear repulsion energy	70.701528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3652	38.34
2	A'	3494	3315	6.12
3	A'	3233	3067	12.22
4	A'	1728	1639	219.56
5	A'	1437	1363	0.73
6	A'	1375	1305	27.45
7	A'	1148	1089	238.74
8	A'	1102	1045	50.74
9	A'	591	560	38.93
10	A"	1098	1042	70.64
11	A"	846	803	47.60
12	A"	523	497	78.36

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.104	-0.348
N3	1.229	0.119
H4	-0.296	1.485
H5	-0.811	-1.267
H6	1.337	-0.898

	C1	O2	N3	H4	H5	H6
C1		1.3564	1.2702	1.0867	1.8886	1.8913
O2	1.3564		2.3799	2.0034	0.9639	2.5028
N3	1.2702	2.3799		2.0472	2.4663	1.0232
H4	1.0867	2.0034	2.0472		2.7990	2.8890
H5	1.8886	0.9639	2.4663	2.7990		2.1796
H6	1.8913	2.5028	1.0232	2.8890	2.1796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.772	C1	N3	H6	110.650
O2	C1	N3	129.919	O2	C1	H4	109.682
N3	C1	H4	120.398