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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	-169.395771
Energy at 298.15K	-169.399797
HF Energy	-168.937157
Nuclear repulsion energy	71.207011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4007	3708	63.10
2	A'	3660	3387	3.43
3	A'	3148	2913	59.23
4	A'	1854	1716	193.81
5	A'	1517	1404	20.96
6	A'	1414	1308	187.63
7	A'	1265	1171	78.93
8	A'	1122	1038	193.78
9	A'	643	595	0.74
10	A"	1106	1023	8.38
11	A"	878	813	65.63
12	A"	376	347	94.86

Atom	x (Å)	y (Å)
C1	0.000	0.370
O2	-0.999	-0.532
N3	1.194	-0.011
H4	-0.335	1.410
H5	-1.840	-0.087
H6	1.807	0.791

	C1	O2	N3	H4	H5	H6
C1		1.3461	1.2536	1.0927	1.8956	1.8554
O2	1.3461		2.2545	2.0527	0.9510	3.1024
N3	1.2536	2.2545		2.0876	3.0349	1.0091
H4	1.0927	2.0527	2.0876		2.1229	2.2298
H5	1.8956	0.9510	3.0349	2.1229		3.7510
H6	1.8554	3.1024	1.0091	2.2298	3.7510

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CISD/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	110.030	C1	N3	H6	109.703
O2	C1	N3	120.228	O2	C1	H4	114.234
N3	C1	H4	125.538

	hartrees
Energy at 0K	-169.407240
Energy at 298.15K	-169.411461
HF Energy	-168.948983
Nuclear repulsion energy	71.584649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3627	47.48
2	A'	3669	3395	4.43
3	A'	3228	2987	32.19
4	A'	1826	1689	288.01
5	A'	1484	1373	33.44
6	A'	1444	1336	1.56
7	A'	1271	1176	116.50
8	A'	1132	1047	193.64
9	A'	613	567	57.52
10	A"	1116	1032	0.04
11	A"	880	814	34.18
12	A"	654	605	230.16

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.105	-0.338
N3	1.152	-0.090
H4	-0.260	1.470
H5	-0.825	-1.253
H6	1.860	0.628

	C1	O2	N3	H4	H5	H6
C1		1.3366	1.2575	1.0871	1.8605	1.8726
O2	1.3366		2.2706	1.9955	0.9574	3.1187
N3	1.2575	2.2706		2.1038	2.2940	1.0084
H4	1.0871	1.9955	2.1038		2.7813	2.2813
H5	1.8605	0.9574	2.2940	2.7813		3.2788
H6	1.8726	3.1187	1.0084	2.2813	3.2788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.237	C1	N3	H6	110.993
O2	C1	N3	122.128	O2	C1	H4	110.415
N3	C1	H4	127.457

	hartrees
Energy at 0K	-169.400969
Energy at 298.15K	-169.405117
HF Energy	-168.942499
Nuclear repulsion energy	71.180477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3945	3651	29.29
2	A'	3579	3312	6.92
3	A'	3288	3042	14.33
4	A'	1820	1684	291.20
5	A'	1472	1362	2.13
6	A'	1431	1325	26.69
7	A'	1198	1109	291.40
8	A'	1147	1062	43.06
9	A'	620	574	41.90
10	A"	1138	1053	77.09
11	A"	896	829	69.10
12	A"	524	485	102.23

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.093	-0.351
N3	1.217	0.122
H4	-0.298	1.479
H5	-0.839	-1.272
H6	1.360	-0.882

	C1	O2	N3	H4	H5	H6
C1		1.3481	1.2571	1.0827	1.9050	1.8955
O2	1.3481		2.3574	1.9958	0.9551	2.5090
N3	1.2571	2.3574		2.0333	2.4839	1.0149
H4	1.0827	1.9958	2.0333		2.8041	2.8851
H5	1.9050	0.9551	2.4839	2.8041		2.2326
H6	1.8955	2.5090	1.0149	2.8851	2.2326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	110.447	C1	N3	H6	112.646
O2	C1	N3	129.586	O2	C1	H4	109.902
N3	C1	H4	120.512