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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	-169.503426
Energy at 298.15K	-169.507423
HF Energy	-168.922089
Nuclear repulsion energy	70.996950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3943	3735	79.44
2	A'	3594	3404	6.74
3	A'	3119	2954	40.22
4	A'	1820	1724	163.92
5	A'	1463	1385	17.53
6	A'	1375	1302	169.59
7	A'	1231	1166	39.46
8	A'	1095	1037	189.42
9	A'	621	589	1.20
10	A"	1074	1017	6.48
11	A"	859	814	52.84
12	A"	376	357	69.64

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-1.002	-0.530
N3	1.196	-0.019
H4	-0.332	1.416
H5	-1.839	-0.066
H6	1.815	0.786

	C1	O2	N3	H4	H5	H6
C1		1.3495	1.2591	1.0940	1.8906	1.8609
O2	1.3495		2.2573	2.0582	0.9567	3.1093
N3	1.2591	2.2573		2.0964	3.0356	1.0152
H4	1.0940	2.0582	2.0964		2.1134	2.2369
H5	1.8906	0.9567	3.0356	2.1134		3.7515
H6	1.8609	3.1093	1.0152	2.2369	3.7515

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/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	108.943	C1	N3	H6	109.345
O2	C1	N3	119.803	O2	C1	H4	114.368
N3	C1	H4	125.829

	hartrees
Energy at 0K	-169.512426
Energy at 298.15K	-169.516604
HF Energy	-168.931853
Nuclear repulsion energy	71.324176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3650	58.37
2	A'	3600	3410	7.70
3	A'	3184	3016	23.06
4	A'	1797	1702	231.37
5	A'	1438	1362	27.21
6	A'	1418	1343	3.24
7	A'	1225	1160	102.93
8	A'	1103	1045	171.91
9	A'	598	566	49.17
10	A"	1088	1031	0.10
11	A"	862	817	29.41
12	A"	622	589	172.34

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.111	-0.339
N3	1.157	-0.090
H4	-0.260	1.472
H5	-0.813	-1.255
H6	1.860	0.641

	C1	O2	N3	H4	H5	H6
C1		1.3418	1.2620	1.0895	1.8566	1.8738
O2	1.3418		2.2809	2.0011	0.9635	3.1280
N3	1.2620	2.2809		2.1091	2.2880	1.0146
H4	1.0895	2.0011	2.1091		2.7830	2.2769
H5	1.8566	0.9635	2.2880	2.7830		3.2769
H6	1.8738	3.1280	1.0146	2.2769	3.2769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.124	C1	N3	H6	110.312
O2	C1	N3	122.293	O2	C1	H4	110.355
N3	C1	H4	127.353

	hartrees
Energy at 0K	-169.507356
Energy at 298.15K	-169.511472
HF Energy	-168.926239
Nuclear repulsion energy	70.977434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3884	3679	38.50
2	A'	3521	3335	3.06
3	A'	3237	3066	9.92
4	A'	1793	1698	229.09
5	A'	1445	1368	2.63
6	A'	1403	1329	22.27
7	A'	1158	1097	265.10
8	A'	1118	1059	30.72
9	A'	607	574	35.19
10	A"	1114	1055	56.27
11	A"	880	834	52.73
12	A"	512	485	79.04

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.098	-0.350
N3	1.221	0.122
H4	-0.298	1.482
H5	-0.820	-1.270
H6	1.351	-0.890

	C1	O2	N3	H4	H5	H6
C1		1.3517	1.2615	1.0858	1.8950	1.8951
O2	1.3517		2.3664	1.9998	0.9607	2.5078
N3	1.2615	2.3664		2.0393	2.4705	1.0204
H4	1.0858	1.9998	2.0393		2.8017	2.8895
H5	1.8950	0.9607	2.4705	2.8017		2.2043
H6	1.8951	2.5078	1.0204	2.8895	2.2043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.897	C1	N3	H6	111.863
O2	C1	N3	129.769	O2	C1	H4	109.783
N3	C1	H4	120.448