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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	-168.245973
Energy at 298.15K	-168.249848
HF Energy	-167.940420
Nuclear repulsion energy	69.786123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3416	22.42
2	A'	3461	3234	0.89
3	A'	3086	2883	57.84
4	A'	1807	1689	105.40
5	A'	1491	1393	10.12
6	A'	1335	1247	129.23
7	A'	1212	1133	82.84
8	A'	1027	960	268.61
9	A'	627	586	1.25
10	A"	1111	1038	7.62
11	A"	860	804	64.12
12	A"	277	259	100.27

Atom	x (Å)	y (Å)
C1	0.000	0.392
O2	-1.009	-0.566
N3	1.206	0.015
H4	-0.362	1.424
H5	-1.890	-0.132
H6	1.881	0.785

	C1	O2	N3	H4	H5	H6
C1		1.3917	1.2639	1.0934	1.9613	1.9220
O2	1.3917		2.2901	2.0927	0.9819	3.1908
N3	1.2639	2.2901		2.1084	3.0994	1.0245
H4	1.0934	2.0927	2.1084		2.1808	2.3328
H5	1.9613	0.9819	3.0994	2.1808		3.8813
H6	1.9220	3.1908	1.0245	2.3328	3.8813

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CISD/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	110.243	C1	N3	H6	113.856
O2	C1	N3	119.084	O2	C1	H4	114.187
N3	C1	H4	126.729

	hartrees
Energy at 0K	-168.259552
Energy at 298.15K	-168.263718
HF Energy	-167.954973
Nuclear repulsion energy	70.141162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3369	18.52
2	A'	3480	3252	1.15
3	A'	3190	2980	32.30
4	A'	1761	1645	149.09
5	A'	1458	1362	26.88
6	A'	1438	1344	37.21
7	A'	1205	1126	74.50
8	A'	1040	972	229.53
9	A'	590	551	55.06
10	A"	1117	1044	0.04
11	A"	864	807	55.24
12	A"	629	587	239.30

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-1.123	-0.374
N3	1.168	-0.057
H4	-0.305	1.475
H5	-0.817	-1.314
H6	1.926	0.630

	C1	O2	N3	H4	H5	H6
C1		1.3825	1.2668	1.0862	1.9286	1.9365
O2	1.3825		2.3128	2.0218	0.9884	3.2101
N3	1.2668	2.3128		2.1258	2.3501	1.0229
H4	1.0862	2.0218	2.1258		2.8358	2.3865
H5	1.9286	0.9884	2.3501	2.8358		3.3625
H6	1.9365	3.2101	1.0229	2.3865	3.3625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.706	C1	N3	H6	115.089
O2	C1	N3	121.555	O2	C1	H4	109.376
N3	C1	H4	129.068

	hartrees
Energy at 0K	-168.255387
Energy at 298.15K	-168.259454
HF Energy	-167.949767
Nuclear repulsion energy	69.609297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3604	3368	5.53
2	A'	3393	3170	7.58
3	A'	3270	3055	12.86
4	A'	1744	1630	135.80
5	A'	1476	1379	1.79
6	A'	1386	1295	21.09
7	A'	1167	1091	247.84
8	A'	1044	975	131.43
9	A'	590	551	39.99
10	A"	1137	1063	85.88
11	A"	880	823	55.85
12	A"	477	446	136.15

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.115	-0.391
N3	1.235	0.163
H4	-0.335	1.476
H5	-0.846	-1.340
H6	1.462	-0.842

	C1	O2	N3	H4	H5	H6
C1		1.3963	1.2675	1.0803	1.9793	1.9501
O2	1.3963		2.4147	2.0234	0.9867	2.6165
N3	1.2675	2.4147		2.0465	2.5674	1.0302
H4	1.0803	2.0234	2.0465		2.8623	2.9327
H5	1.9793	0.9867	2.5674	2.8623		2.3615
H6	1.9501	2.6165	1.0302	2.9327	2.3615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	111.154	C1	N3	H6	115.768
O2	C1	N3	129.991	O2	C1	H4	108.907
N3	C1	H4	121.102