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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	-169.643526
Energy at 298.15K	-169.647547
HF Energy	-168.976477
Nuclear repulsion energy	71.009155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3680	96.22
2	A'	3573	3400	17.02
3	A'	3116	2965	37.24
4	A'	1743	1658	197.92
5	A'	1412	1344	10.16
6	A'	1333	1268	168.02
7	A'	1196	1138	28.18
8	A'	1065	1013	214.02
9	A'	616	586	1.56
10	A"	1039	989	0.78
11	A"	840	799	66.25
12	A"	418	398	65.02

Atom	x (Å)	y (Å)
C1	0.000	0.377
O2	-1.002	-0.527
N3	1.195	-0.025
H4	-0.327	1.413
H5	-1.843	-0.063
H6	1.819	0.773

	C1	O2	N3	H4	H5	H6
C1		1.3492	1.2609	1.0866	1.8947	1.8619
O2	1.3492		2.2537	2.0541	0.9604	3.1062
N3	1.2609	2.2537		2.0940	3.0383	1.0129
H4	1.0866	2.0541	2.0940		2.1161	2.2396
H5	1.8947	0.9604	3.0383	2.1161		3.7564
H6	1.8619	3.1062	1.0129	2.2396	3.7564

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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	109.080	C1	N3	H6	109.455
O2	C1	N3	119.371	O2	C1	H4	114.544
N3	C1	H4	126.086

	hartrees
Energy at 0K	-169.651975
Energy at 298.15K	-169.656135
HF Energy	-168.985516
Nuclear repulsion energy	71.337280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3579	68.84
2	A'	3575	3401	15.98
3	A'	3186	3031	18.27
4	A'	1719	1635	263.76
5	A'	1394	1327	14.73
6	A'	1377	1310	5.02
7	A'	1190	1132	110.24
8	A'	1074	1022	171.99
9	A'	587	559	49.70
10	A"	1058	1006	2.25
11	A"	839	798	32.54
12	A"	628	598	161.85

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.111	-0.333
N3	1.155	-0.097
H4	-0.252	1.470
H5	-0.813	-1.254
H6	1.865	0.625

	C1	O2	N3	H4	H5	H6
C1		1.3406	1.2646	1.0819	1.8592	1.8764
O2	1.3406		2.2780	1.9969	0.9678	3.1260
N3	1.2646	2.2780		2.1061	2.2833	1.0126
H4	1.0819	1.9969	2.1061		2.7812	2.2794
H5	1.8592	0.9678	2.2833	2.7812		3.2718
H6	1.8764	3.1260	1.0126	2.2794	3.2718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.171	C1	N3	H6	110.490
O2	C1	N3	121.921	O2	C1	H4	110.579
N3	C1	H4	127.500

	hartrees
Energy at 0K	-169.646274
Energy at 298.15K	-169.650370
HF Energy	-168.979261
Nuclear repulsion energy	70.914485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3618	51.41
2	A'	3501	3331	9.43
3	A'	3237	3079	6.54
4	A'	1718	1635	255.73
5	A'	1419	1350	1.15
6	A'	1351	1285	35.26
7	A'	1125	1070	272.65
8	A'	1085	1032	32.36
9	A'	593	564	30.79
10	A"	1082	1030	61.54
11	A"	853	811	48.47
12	A"	519	494	67.21

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.100	-0.349
N3	1.222	0.120
H4	-0.296	1.477
H5	-0.823	-1.273
H6	1.361	-0.888

	C1	O2	N3	H4	H5	H6
C1		1.3532	1.2633	1.0787	1.9001	1.9010
O2	1.3532		2.3692	1.9950	0.9646	2.5190
N3	1.2633	2.3692		2.0356	2.4754	1.0180
H4	1.0787	1.9950	2.0356		2.8000	2.8872
H5	1.9001	0.9646	2.4754	2.8000		2.2179
H6	1.9010	2.5190	1.0180	2.8872	2.2179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.977	C1	N3	H6	112.435
O2	C1	N3	129.751	O2	C1	H4	109.724
N3	C1	H4	120.525