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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	-169.467445
Energy at 298.15K	-169.471413
HF Energy	-168.933810
Nuclear repulsion energy	70.200033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3735	72.72
2	A'	3524	3414	7.12
3	A'	3099	3002	38.27
4	A'	1747	1692	187.89
5	A'	1419	1375	17.09
6	A'	1341	1299	148.32
7	A'	1203	1165	51.58
8	A'	1061	1028	189.02
9	A'	605	586	0.94
10	A"	1023	991	2.45
11	A"	830	804	62.53
12	A"	376	364	65.90

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-1.013	-0.536
N3	1.208	-0.023
H4	-0.332	1.435
H5	-1.858	-0.071
H6	1.832	0.789

	C1	O2	N3	H4	H5	H6
C1		1.3675	1.2747	1.1035	1.9126	1.8765
O2	1.3675		2.2796	2.0857	0.9647	3.1382
N3	1.2747	2.2796		2.1209	3.0667	1.0238
H4	1.1035	2.0857	2.1209		2.1444	2.2582
H5	1.9126	0.9647	3.0667	2.1444		3.7889
H6	1.8765	3.1382	1.0238	2.2582	3.7889

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: QCISD/aug-cc-pVDZ

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	108.966	C1	N3	H6	108.966
O2	C1	N3	119.221	O2	C1	H4	114.723
N3	C1	H4	126.056

	hartrees
Energy at 0K	-169.475694
Energy at 298.15K	-169.479833
HF Energy	-168.943132
Nuclear repulsion energy	70.532475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3650	52.54
2	A'	3531	3421	6.66
3	A'	3163	3064	20.12
4	A'	1723	1669	263.16
5	A'	1398	1354	20.80
6	A'	1383	1340	0.28
7	A'	1203	1165	75.31
8	A'	1074	1040	191.35
9	A'	584	566	45.52
10	A"	1040	1007	0.49
11	A"	832	806	36.39
12	A"	598	579	159.45

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.122	-0.343
N3	1.169	-0.094
H4	-0.257	1.491
H5	-0.824	-1.267
H6	1.877	0.645

	C1	O2	N3	H4	H5	H6
C1		1.3582	1.2781	1.0991	1.8795	1.8897
O2	1.3582		2.3049	2.0275	0.9711	3.1573
N3	1.2781	2.3049		2.1321	2.3127	1.0231
H4	1.0991	2.0275	2.1321		2.8155	2.2950
H5	1.8795	0.9711	2.3127	2.8155		3.3089
H6	1.8897	3.1573	1.0231	2.2950	3.3089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.399	C1	N3	H6	109.911
O2	C1	N3	121.891	O2	C1	H4	110.759
N3	C1	H4	127.351

	hartrees
Energy at 0K	-169.470252
Energy at 298.15K	-169.474319
HF Energy	-168.936800
Nuclear repulsion energy	70.136941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3681	38.91
2	A'	3450	3342	8.31
3	A'	3213	3112	8.00
4	A'	1721	1667	254.52
5	A'	1406	1362	2.94
6	A'	1365	1322	28.61
7	A'	1142	1106	207.83
8	A'	1074	1041	81.02
9	A'	583	564	31.78
10	A"	1072	1039	64.47
11	A"	844	817	40.89
12	A"	492	477	72.59

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.110	-0.357
N3	1.236	0.123
H4	-0.301	1.500
H5	-0.830	-1.284
H6	1.364	-0.898

	C1	O2	N3	H4	H5	H6
C1		1.3706	1.2772	1.0954	1.9190	1.9151
O2	1.3706		2.3946	2.0255	0.9685	2.5329
N3	1.2772	2.3946		2.0628	2.4992	1.0291
H4	1.0954	2.0255	2.0628		2.8334	2.9189
H5	1.9190	0.9685	2.4992	2.8334		2.2276
H6	1.9151	2.5329	1.0291	2.9189	2.2276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.045	C1	N3	H6	111.831
O2	C1	N3	129.453	O2	C1	H4	109.946
N3	C1	H4	120.601