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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	-169.465785
Energy at 298.15K	-169.469754
HF Energy	-168.933972
Nuclear repulsion energy	70.241308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3722	74.88
2	A'	3526	3397	7.20
3	A'	3103	2989	36.62
4	A'	1755	1690	187.39
5	A'	1424	1372	17.85
6	A'	1345	1296	150.68
7	A'	1207	1162	49.78
8	A'	1066	1027	189.54
9	A'	607	585	0.88
10	A"	1026	989	2.51
11	A"	832	802	62.19
12	A"	372	359	66.63

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-1.012	-0.536
N3	1.208	-0.023
H4	-0.330	1.435
H5	-1.857	-0.072
H6	1.831	0.790

	C1	O2	N3	H4	H5	H6
C1		1.3663	1.2739	1.1032	1.9119	1.8756
O2	1.3663		2.2786	2.0849	0.9642	3.1368
N3	1.2739	2.2786		2.1190	3.0656	1.0238
H4	1.1032	2.0849	2.1190		2.1447	2.2552
H5	1.9119	0.9642	3.0656	2.1447		3.7873
H6	1.8756	3.1368	1.0238	2.2552	3.7873

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD/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	109.027	C1	N3	H6	108.946
O2	C1	N3	119.282	O2	C1	H4	114.764
N3	C1	H4	125.954

	hartrees
Energy at 0K	-169.474056
Energy at 298.15K	-169.478198
HF Energy	-168.943292
Nuclear repulsion energy	70.572944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3638	53.53
2	A'	3533	3404	6.94
3	A'	3166	3050	19.48
4	A'	1732	1668	263.79
5	A'	1402	1351	20.33
6	A'	1386	1336	0.39
7	A'	1206	1162	77.18
8	A'	1078	1038	192.81
9	A'	586	564	45.74
10	A"	1044	1005	0.44
11	A"	835	805	36.73
12	A"	597	575	160.28

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.122	-0.343
N3	1.169	-0.094
H4	-0.256	1.490
H5	-0.825	-1.267
H6	1.875	0.646

	C1	O2	N3	H4	H5	H6
C1		1.3572	1.2772	1.0988	1.8790	1.8887
O2	1.3572		2.3038	2.0268	0.9706	3.1558
N3	1.2772	2.3038		2.1303	2.3131	1.0230
H4	1.0988	2.0268	2.1303		2.8149	2.2924
H5	1.8790	0.9706	2.3131	2.8149		3.3090
H6	1.8887	3.1558	1.0230	2.2924	3.3090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.465	C1	N3	H6	109.897
O2	C1	N3	121.942	O2	C1	H4	110.788
N3	C1	H4	127.270

	hartrees
Energy at 0K	-169.468607
Energy at 298.15K	-169.472677
HF Energy	-168.936974
Nuclear repulsion energy	70.187482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3808	3668	39.53
2	A'	3452	3325	8.43
3	A'	3215	3097	7.90
4	A'	1730	1666	253.88
5	A'	1409	1358	3.37
6	A'	1369	1319	27.50
7	A'	1145	1103	211.75
8	A'	1079	1040	78.23
9	A'	585	564	32.12
10	A"	1075	1036	64.96
11	A"	847	816	40.84
12	A"	491	473	73.35

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.109	-0.357
N3	1.235	0.123
H4	-0.300	1.499
H5	-0.830	-1.283
H6	1.362	-0.898

	C1	O2	N3	H4	H5	H6
C1		1.3693	1.2762	1.0952	1.9183	1.9140
O2	1.3693		2.3925	2.0248	0.9680	2.5304
N3	1.2762	2.3925		2.0615	2.4979	1.0290
H4	1.0952	2.0248	2.0615		2.8328	2.9175
H5	1.9183	0.9680	2.4979	2.8328		2.2258
H6	1.9140	2.5304	1.0290	2.9175	2.2258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.108	C1	N3	H6	111.809
O2	C1	N3	129.436	O2	C1	H4	109.993
N3	C1	H4	120.571