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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	-169.411423
Energy at 298.15K	-169.415388
HF Energy	-168.906557
Nuclear repulsion energy	70.560115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3923	3693	58.93
2	A'	3590	3379	1.07
3	A'	3129	2945	56.57
4	A'	1804	1698	159.26
5	A'	1476	1390	14.72
6	A'	1367	1287	157.07
7	A'	1226	1154	64.35
8	A'	1089	1025	193.46
9	A'	617	581	0.97
10	A"	1059	997	8.79
11	A"	848	798	55.19
12	A"	359	338	78.53

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-1.007	-0.535
N3	1.203	-0.020
H4	-0.334	1.421
H5	-1.850	-0.071
H6	1.821	0.789

	C1	O2	N3	H4	H5	H6
C1		1.3610	1.2679	1.0931	1.9045	1.8661
O2	1.3610		2.2702	2.0685	0.9620	3.1227
N3	1.2679	2.2702		2.1067	3.0541	1.0171
H4	1.0931	2.0685	2.1067		2.1272	2.2456
H5	1.9045	0.9620	3.0541	2.1272		3.7704
H6	1.8661	3.1227	1.0171	2.2456	3.7704

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	108.926	C1	N3	H6	109.011
O2	C1	N3	119.391	O2	C1	H4	114.453
N3	C1	H4	126.156

	hartrees
Energy at 0K	-169.421774
Energy at 298.15K	-169.425940
HF Energy	-168.917941
Nuclear repulsion energy	70.920972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3839	3614	45.70
2	A'	3600	3389	1.40
3	A'	3208	3020	32.19
4	A'	1777	1672	226.16
5	A'	1447	1362	28.11
6	A'	1409	1327	4.40
7	A'	1223	1152	93.92
8	A'	1100	1035	182.07
9	A'	592	558	51.61
10	A"	1070	1007	0.11
11	A"	851	802	30.50
12	A"	626	589	199.21

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.117	-0.341
N3	1.162	-0.094
H4	-0.261	1.478
H5	-0.810	-1.260
H6	1.869	0.636

	C1	O2	N3	H4	H5	H6
C1		1.3519	1.2713	1.0879	1.8660	1.8816
O2	1.3519		2.2922	2.0095	0.9686	3.1417
N3	1.2713	2.2922		2.1201	2.2912	1.0162
H4	1.0879	2.0095	2.1201		2.7917	2.2904
H5	1.8660	0.9686	2.2912	2.7917		3.2823
H6	1.8816	3.1417	1.0162	2.2904	3.2823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.869	C1	N3	H6	110.177
O2	C1	N3	121.778	O2	C1	H4	110.433
N3	C1	H4	127.790

	hartrees
Energy at 0K	-169.416533
Energy at 298.15K	-169.420622
HF Energy	-168.911822
Nuclear repulsion energy	70.491196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3640	26.60
2	A'	3516	3310	6.96
3	A'	3267	3075	14.51
4	A'	1769	1666	224.28
5	A'	1447	1362	2.35
6	A'	1393	1311	23.48
7	A'	1153	1085	241.26
8	A'	1111	1046	63.40
9	A'	596	561	37.64
10	A"	1102	1038	66.90
11	A"	856	806	55.68
12	A"	505	475	93.56

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.106	-0.356
N3	1.231	0.126
H4	-0.299	1.484
H5	-0.828	-1.281
H6	1.361	-0.888

	C1	O2	N3	H4	H5	H6
C1		1.3639	1.2706	1.0838	1.9114	1.9028
O2	1.3639		2.3860	2.0088	0.9659	2.5236
N3	1.2706	2.3860		2.0455	2.4932	1.0223
H4	1.0838	2.0088	2.0455		2.8146	2.8949
H5	1.9114	0.9659	2.4932	2.8146		2.2234
H6	1.9028	2.5236	1.0223	2.8949	2.2234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.055	C1	N3	H6	111.712
O2	C1	N3	129.789	O2	C1	H4	109.779
N3	C1	H4	120.431