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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	-169.372412
Energy at 298.15K	-169.376381
HF Energy	-168.894341
Nuclear repulsion energy	70.628730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3607	66.17
2	A'	3554	3336	1.76
3	A'	3123	2931	52.00
4	A'	1832	1720	156.86
5	A'	1496	1405	18.66
6	A'	1386	1301	172.57
7	A'	1246	1169	62.86
8	A'	1104	1036	194.79
9	A'	624	586	1.11
10	A"	1067	1002	9.39
11	A"	858	805	61.44
12	A"	356	335	84.22

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.005	-0.536
N3	1.200	-0.017
H4	-0.334	1.423
H5	-1.855	-0.074
H6	1.824	0.790

	C1	O2	N3	H4	H5	H6
C1		1.3583	1.2639	1.0967	1.9088	1.8695
O2	1.3583		2.2651	2.0702	0.9675	3.1235
N3	1.2639	2.2651		2.1046	3.0554	1.0198
H4	1.0967	2.0702	2.1046		2.1332	2.2489
H5	1.9088	0.9675	3.0554	2.1332		3.7782
H6	1.8695	3.1235	1.0198	2.2489	3.7782

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3/6-31G*

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	109.162	C1	N3	H6	109.425
O2	C1	N3	119.452	O2	C1	H4	114.553
N3	C1	H4	125.995

	hartrees
Energy at 0K	-169.383181
Energy at 298.15K	-169.387356
HF Energy	-168.906027
Nuclear repulsion energy	70.995258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3528	52.47
2	A'	3568	3349	2.61
3	A'	3204	3007	28.47
4	A'	1810	1699	233.32
5	A'	1468	1377	30.38
6	A'	1425	1338	4.29
7	A'	1241	1165	106.19
8	A'	1114	1046	186.81
9	A'	600	563	53.61
10	A"	1080	1013	0.21
11	A"	862	809	35.50
12	A"	629	590	213.04

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.114	-0.341
N3	1.159	-0.092
H4	-0.262	1.480
H5	-0.809	-1.266
H6	1.873	0.635

	C1	O2	N3	H4	H5	H6
C1		1.3494	1.2670	1.0913	1.8708	1.8849
O2	1.3494		2.2864	2.0102	0.9745	3.1422
N3	1.2670	2.2864		2.1188	2.2914	1.0189
H4	1.0913	2.0102	2.1188		2.8001	2.2960
H5	1.8708	0.9745	2.2914	2.8001		3.2872
H6	1.8849	3.1422	1.0189	2.2960	3.2872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.096	C1	N3	H6	110.626
O2	C1	N3	121.790	O2	C1	H4	110.450
N3	C1	H4	127.760

	hartrees
Energy at 0K	-169.377478
Energy at 298.15K	-169.381574
HF Energy	-168.899883
Nuclear repulsion energy	70.580811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3553	29.24
2	A'	3476	3263	6.17
3	A'	3265	3065	11.64
4	A'	1805	1694	229.24
5	A'	1455	1366	2.51
6	A'	1413	1327	21.22
7	A'	1169	1097	274.27
8	A'	1126	1057	47.68
9	A'	606	569	39.43
10	A"	1108	1040	75.87
11	A"	869	816	58.38
12	A"	502	471	99.37

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.103	-0.356
N3	1.226	0.126
H4	-0.299	1.487
H5	-0.826	-1.287
H6	1.363	-0.890

	C1	O2	N3	H4	H5	H6
C1		1.3610	1.2663	1.0868	1.9164	1.9061
O2	1.3610		2.3778	2.0105	0.9716	2.5225
N3	1.2663	2.3778		2.0444	2.4911	1.0252
H4	1.0868	2.0105	2.0444		2.8238	2.9008
H5	1.9164	0.9716	2.4911	2.8238		2.2241
H6	1.9061	2.5225	1.0252	2.9008	2.2241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.347	C1	N3	H6	112.137
O2	C1	N3	129.620	O2	C1	H4	109.929
N3	C1	H4	120.451