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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	-169.154281
Energy at 298.15K	-169.158172
HF Energy	-168.806947
Nuclear repulsion energy	69.187203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3524	26.29
2	A'	3445	3320	2.61
3	A'	3047	2936	51.21
4	A'	1745	1682	107.12
5	A'	1442	1389	11.24
6	A'	1309	1262	124.63
7	A'	1181	1138	80.49
8	A'	998	962	245.97
9	A'	604	582	2.00
10	A"	1045	1007	9.54
11	A"	834	803	74.58
12	A"	326	314	114.26

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-1.022	-0.559
N3	1.218	-0.001
H4	-0.352	1.445
H5	-1.905	-0.140
H6	1.902	0.765

	C1	O2	N3	H4	H5	H6
C1		1.4018	1.2829	1.1010	1.9804	1.9370
O2	1.4018		2.3079	2.1122	0.9777	3.2098
N3	1.2829	2.3079		2.1342	3.1262	1.0277
H4	1.1010	2.1122	2.1342		2.2188	2.3544
H5	1.9804	0.9777	3.1262	2.2188		3.9136
H6	1.9370	3.2098	1.0277	2.3544	3.9136

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD/6-31G

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	111.417	C1	N3	H6	113.466
O2	C1	N3	118.491	O2	C1	H4	114.584
N3	C1	H4	126.925

	hartrees
Energy at 0K	-169.166479
Energy at 298.15K	-169.170596
HF Energy	-168.820983
Nuclear repulsion energy	69.523871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3459	24.10
2	A'	3470	3344	2.39
3	A'	3151	3036	25.38
4	A'	1699	1637	153.69
5	A'	1409	1358	37.60
6	A'	1393	1342	19.20
7	A'	1181	1138	70.95
8	A'	1014	977	222.27
9	A'	570	550	53.36
10	A"	1050	1012	0.06
11	A"	839	808	65.43
12	A"	611	588	257.32

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.132	-0.368
N3	1.180	-0.070
H4	-0.296	1.494
H5	-0.857	-1.313
H6	1.947	0.611

	C1	O2	N3	H4	H5	H6
C1		1.3916	1.2865	1.0936	1.9521	1.9545
O2	1.3916		2.3317	2.0415	0.9840	3.2312
N3	1.2865	2.3317		2.1507	2.3863	1.0258
H4	1.0936	2.0415	2.1507		2.8624	2.4101
H5	1.9521	0.9840	2.3863	2.8624		3.4006
H6	1.9545	3.2312	1.0258	2.4101	3.4006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.309	C1	N3	H6	114.936
O2	C1	N3	121.021	O2	C1	H4	109.875
N3	C1	H4	129.104

	hartrees
Energy at 0K	-169.160904
Energy at 298.15K	-169.164899
HF Energy	-168.813698
Nuclear repulsion energy	68.848380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3471	11.10
2	A'	3379	3256	10.50
3	A'	3235	3117	8.89
4	A'	1679	1618	144.46
5	A'	1421	1369	0.49
6	A'	1327	1279	19.19
7	A'	1128	1087	243.93
8	A'	998	962	137.53
9	A'	560	540	36.61
10	A"	1082	1042	102.67
11	A"	833	803	48.81
12	A"	460	443	150.02

Atom	x (Å)	y (Å)
C1	0.000	0.455
O2	-1.129	-0.392
N3	1.252	0.158
H4	-0.331	1.491
H5	-0.887	-1.344
H6	1.486	-0.848

	C1	O2	N3	H4	H5	H6
C1		1.4114	1.2870	1.0876	2.0056	1.9758
O2	1.4114		2.4443	2.0448	0.9821	2.6543
N3	1.2870	2.4443		2.0695	2.6145	1.0328
H4	1.0876	2.0448	2.0695		2.8886	2.9613
H5	2.0056	0.9821	2.6145	2.8886		2.4244
H6	1.9758	2.6543	1.0328	2.9613	2.4244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.613	C1	N3	H6	116.373
O2	C1	N3	129.819	O2	C1	H4	109.135
N3	C1	H4	121.047