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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	-169.762405
Energy at 298.15K	-169.766543
HF Energy	-169.856136
Nuclear repulsion energy	70.620501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3774	3624	50.19
2	A'	3502	3363	1.21
3	A'	3037	2916	74.63
4	A'	1786	1716	185.95
5	A'	1455	1397	16.54
6	A'	1350	1296	167.12
7	A'	1213	1165	61.39
8	A'	1073	1030	205.26
9	A'	619	595	1.25
10	A"	1044	1003	7.00
11	A"	833	800	63.05
12	A"	390	375	70.24

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.005	-0.536
N3	1.202	-0.015
H4	-0.345	1.420
H5	-1.855	-0.071
H6	1.826	0.792

	C1	O2	N3	H4	H5	H6
C1		1.3569	1.2633	1.1001	1.9076	1.8733
O2	1.3569		2.2672	2.0647	0.9687	3.1274
N3	1.2633	2.2672		2.1097	3.0567	1.0204
H4	1.1001	2.0647	2.1097		2.1219	2.2605
H5	1.9076	0.9687	3.0567	2.1219		3.7809
H6	1.8733	3.1274	1.0204	2.2605	3.7809

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: G3B3

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	109.073	C1	N3	H6	109.743
O2	C1	N3	119.762	O2	C1	H4	113.945
N3	C1	H4	126.292

	hartrees
Energy at 0K	-169.770332
Energy at 298.15K	-169.766042
HF Energy	-169.866560
Nuclear repulsion energy	70.977217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3521	34.52
2	A'	3505	3366	1.03
3	A'	3131	3006	40.41
4	A'	1754	1685	253.39
5	A'	1424	1367	31.01
6	A'	1392	1337	4.45
7	A'	1210	1162	101.52
8	A'	1086	1043	170.97
9	A'	590	566	49.61
10	A"	1055	1013	0.00
11	A"	834	801	25.98
12	A"	645	619	197.38

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.115	-0.338
N3	1.160	-0.092
H4	-0.270	1.478
H5	-0.811	-1.267
H6	1.877	0.634

	C1	O2	N3	H4	H5	H6
C1		1.3472	1.2677	1.0940	1.8701	1.8894
O2	1.3472		2.2885	2.0032	0.9768	3.1458
N3	1.2677	2.2885		2.1243	2.2952	1.0201
H4	1.0940	2.0032	2.1243		2.7978	2.3073
H5	1.8701	0.9768	2.2952	2.7978		3.2925
H6	1.8894	3.1458	1.0201	2.3073	3.2925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.747	C1	N3	H6	111.952
O2	C1	N3	122.730	O2	C1	H4	109.680
N3	C1	H4	127.590

	hartrees
Energy at 0K	-169.765136
Energy at 298.15K	-169.769381
HF Energy	-169.861173
Nuclear repulsion energy	70.530701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3553	17.83
2	A'	3410	3275	9.33
3	A'	3198	3071	14.97
4	A'	1751	1681	255.40
5	A'	1426	1369	0.81
6	A'	1370	1316	24.93
7	A'	1133	1088	262.17
8	A'	1097	1053	45.07
9	A'	590	567	35.01
10	A"	1079	1036	64.31
11	A"	848	814	56.81
12	A"	535	513	85.19

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.105	-0.355
N3	1.229	0.130
H4	-0.306	1.483
H5	-0.830	-1.289
H6	1.379	-0.886

Number	Element	Mulliken
1	C	0.242
2	O	-0.528
3	N	-0.530
4	H	0.115
5	H	0.409
6	H	0.293

	x	y	z	Total
	-2.068	3.171	0.000	3.786
CHELPG
AIM
ESP

<r²>	41.254
(<r²>)^1/2	6.423

Number	Element	Mulliken
1	C	0.267
2	O	-0.543
3	N	-0.577
4	H	0.145
5	H	0.410
6	H	0.297

	C1	O2	N3	H4	H5	H6
C1		1.3599	1.2665	1.0894	1.9154	1.9110
O2	1.3599		2.3837	2.0041	0.9737	2.5401
N3	1.2665	2.3837		2.0458	2.5000	1.0269
H4	1.0894	2.0041	2.0458		2.8209	2.9068
H5	1.9154	0.9737	2.5000	2.8209		2.2450
H6	1.9110	2.5401	1.0269	2.9068	2.2450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.769	C1	N3	H6	113.493
O2	C1	N3	130.671	O2	C1	H4	109.090
N3	C1	H4	120.239