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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	-169.498734
Energy at 298.15K	-169.502680
HF Energy	-168.964646
Nuclear repulsion energy	70.816552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3722	69.70
2	A'	3556	3394	5.27
3	A'	3107	2965	45.14
4	A'	1783	1702	176.93
5	A'	1474	1407	7.90
6	A'	1370	1308	152.24
7	A'	1222	1166	57.93
8	A'	1081	1031	202.01
9	A'	627	598	0.73
10	A"	1056	1008	4.05
11	A"	839	800	61.91
12	A"	332	317	77.36

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.003	-0.539
N3	1.199	-0.013
H4	-0.336	1.415
H5	-1.843	-0.073
H6	1.806	0.802

	C1	O2	N3	H4	H5	H6
C1		1.3567	1.2603	1.0928	1.8963	1.8559
O2	1.3567		2.2636	2.0643	0.9605	3.1124
N3	1.2603	2.2636		2.0966	3.0422	1.0162
H4	1.0928	2.0643	2.0966		2.1173	2.2283
H5	1.8963	0.9605	3.0422	2.1173		3.7522
H6	1.8559	3.1124	1.0162	2.2283	3.7522

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD/TZVP

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	108.637	C1	N3	H6	108.750
O2	C1	N3	119.711	O2	C1	H4	114.430
N3	C1	H4	125.858

	hartrees
Energy at 0K	-169.508274
Energy at 298.15K	-169.512431
HF Energy	-168.975431
Nuclear repulsion energy	71.175896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3642	50.19
2	A'	3566	3403	5.78
3	A'	3180	3035	24.17
4	A'	1759	1678	251.88
5	A'	1448	1382	17.39
6	A'	1410	1346	1.97
7	A'	1224	1168	87.06
8	A'	1091	1041	197.20
9	A'	602	574	51.16
10	A"	1067	1018	0.26
11	A"	838	800	37.76
12	A"	593	566	187.20

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.112	-0.343
N3	1.158	-0.088
H4	-0.259	1.474
H5	-0.811	-1.262
H6	1.858	0.648

	C1	O2	N3	H4	H5	H6
C1		1.3472	1.2637	1.0876	1.8652	1.8718
O2	1.3472		2.2843	2.0074	0.9669	3.1305
N3	1.2637	2.2843		2.1089	2.2927	1.0153
H4	1.0876	2.0074	2.1089		2.7912	2.2718
H5	1.8652	0.9669	2.2927	2.7912		3.2818
H6	1.8718	3.1305	1.0153	2.2718	3.2818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.256	C1	N3	H6	109.950
O2	C1	N3	122.038	O2	C1	H4	110.612
N3	C1	H4	127.350

	hartrees
Energy at 0K	-169.502093
Energy at 298.15K	-169.506167
HF Energy	-168.968589
Nuclear repulsion energy	70.814628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3667	33.80
2	A'	3477	3319	8.57
3	A'	3236	3089	10.31
4	A'	1753	1673	247.80
5	A'	1459	1393	1.13
6	A'	1380	1317	29.54
7	A'	1161	1108	205.21
8	A'	1101	1051	86.87
9	A'	601	574	41.14
10	A"	1098	1048	70.07
11	A"	839	801	44.19
12	A"	477	455	88.85

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.098	-0.357
N3	1.222	0.125
H4	-0.300	1.485
H5	-0.813	-1.278
H6	1.342	-0.890

	C1	O2	N3	H4	H5	H6
C1		1.3591	1.2630	1.0833	1.9044	1.8918
O2	1.3591		2.3696	2.0075	0.9644	2.4972
N3	1.2630	2.3696		2.0410	2.4718	1.0218
H4	1.0833	2.0075	2.0410		2.8104	2.8869
H5	1.9044	0.9644	2.4718	2.8104		2.1892
H6	1.8918	2.4972	1.0218	2.8869	2.1892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.902	C1	N3	H6	111.350
O2	C1	N3	129.266	O2	C1	H4	110.040
N3	C1	H4	120.694