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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	-168.260914
Energy at 298.15K	-168.264804
HF Energy	-167.938248
Nuclear repulsion energy	69.322696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3398	24.06
2	A'	3395	3240	1.82
3	A'	3051	2912	68.54
4	A'	1726	1648	82.45
5	A'	1447	1382	5.07
6	A'	1307	1247	115.87
7	A'	1177	1124	74.72
8	A'	1003	958	278.89
9	A'	617	589	1.71
10	A"	1077	1028	4.90
11	A"	845	807	68.00
12	A"	307	293	90.84

Atom	x (Å)	y (Å)
C1	0.000	0.398
O2	-1.017	-0.562
N3	1.215	0.001
H4	-0.362	1.432
H5	-1.896	-0.108
H6	1.889	0.781

	C1	O2	N3	H4	H5	H6
C1		1.3988	1.2784	1.0963	1.9621	1.9273
O2	1.3988		2.3027	2.0999	0.9893	3.2016
N3	1.2784	2.3027		2.1297	3.1132	1.0303
H4	1.0963	2.0999	2.1297		2.1738	2.3429
H5	1.9621	0.9893	3.1132	2.1738		3.8876
H6	1.9273	3.2016	1.0303	2.3429	3.8876

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2/3-21G

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	109.292	C1	N3	H6	112.750
O2	C1	N3	118.596	O2	C1	H4	114.072
N3	C1	H4	127.332

	hartrees
Energy at 0K	-168.274926
Energy at 298.15K	-168.279080
HF Energy	-167.952760
Nuclear repulsion energy	69.679440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3330	18.27
2	A'	3415	3260	1.77
3	A'	3167	3023	36.62
4	A'	1677	1601	119.53
5	A'	1423	1359	0.58
6	A'	1405	1341	57.55
7	A'	1171	1118	72.48
8	A'	1018	971	220.18
9	A'	578	552	53.02
10	A"	1089	1040	0.94
11	A"	844	806	55.07
12	A"	647	618	222.56

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.132	-0.368
N3	1.177	-0.069
H4	-0.307	1.482
H5	-0.809	-1.311
H6	1.935	0.626

	C1	O2	N3	H4	H5	H6
C1		1.3894	1.2813	1.0882	1.9271	1.9437
O2	1.3894		2.3276	2.0251	0.9974	3.2234
N3	1.2813	2.3276		2.1468	2.3416	1.0285
H4	1.0882	2.0251	2.1468		2.8378	2.3999
H5	1.9271	0.9974	2.3416	2.8378		3.3581
H6	1.9437	3.2234	1.0285	2.3999	3.3581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.533	C1	N3	H6	114.152
O2	C1	N3	121.222	O2	C1	H4	109.043
N3	C1	H4	129.735

	hartrees
Energy at 0K	-168.271353
Energy at 298.15K	-168.275414
HF Energy	-167.947316
Nuclear repulsion energy	69.056114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3333	6.27
2	A'	3322	3170	11.39
3	A'	3251	3103	11.09
4	A'	1649	1574	100.63
5	A'	1464	1398	0.55
6	A'	1353	1291	18.46
7	A'	1139	1087	246.08
8	A'	1008	963	127.93
9	A'	574	548	36.12
10	A"	1118	1067	86.47
11	A"	853	814	44.57
12	A"	504	481	125.19

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.129	-0.388
N3	1.250	0.163
H4	-0.334	1.476
H5	-0.846	-1.342
H6	1.465	-0.851

	C1	O2	N3	H4	H5	H6
C1		1.4047	1.2820	1.0822	1.9795	1.9578
O2	1.4047		2.4425	2.0269	0.9955	2.6359
N3	1.2820	2.4425		2.0580	2.5807	1.0367
H4	1.0822	2.0269	2.0580		2.8648	2.9421
H5	1.9795	0.9955	2.5807	2.8648		2.3632
H6	1.9578	2.6359	1.0367	2.9421	2.3632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.945	C1	N3	H6	114.799
O2	C1	N3	130.711	O2	C1	H4	108.487
N3	C1	H4	120.802