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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	-169.418649
Energy at 298.15K	-169.422612
HF Energy	-168.916600
Nuclear repulsion energy	70.496434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3742	73.62
2	A'	3537	3383	1.67
3	A'	3088	2954	55.61
4	A'	1814	1736	159.24
5	A'	1454	1391	22.93
6	A'	1373	1313	152.74
7	A'	1225	1172	49.17
8	A'	1094	1047	180.69
9	A'	619	592	0.53
10	A"	1058	1013	5.77
11	A"	846	809	47.56
12	A"	349	334	71.66

Atom	x (Å)	y (Å)
C1	0.000	0.376
O2	-1.009	-0.534
N3	1.205	-0.024
H4	-0.333	1.432
H5	-1.843	-0.053
H6	1.812	0.803

	C1	O2	N3	H4	H5	H6
C1		1.3581	1.2693	1.1077	1.8925	1.8622
O2	1.3581		2.2717	2.0786	0.9633	3.1220
N3	1.2693	2.2717		2.1176	3.0484	1.0260
H4	1.1077	2.0786	2.1176		2.1178	2.2358
H5	1.8925	0.9633	3.0484	2.1178		3.7547
H6	1.8622	3.1220	1.0260	2.2358	3.7547

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCD/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	108.009	C1	N3	H6	107.981
O2	C1	N3	119.641	O2	C1	H4	114.532
N3	C1	H4	125.827

	hartrees
Energy at 0K	-169.428238
Energy at 298.15K	-169.432407
HF Energy	-168.927315
Nuclear repulsion energy	70.857289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3654	51.57
2	A'	3546	3393	2.35
3	A'	3160	3023	32.02
4	A'	1796	1718	229.04
5	A'	1433	1371	24.94
6	A'	1408	1347	1.16
7	A'	1224	1171	93.07
8	A'	1102	1055	176.85
9	A'	591	566	49.20
10	A"	1070	1024	0.01
11	A"	850	814	28.34
12	A"	617	590	171.33

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.118	-0.339
N3	1.163	-0.097
H4	-0.261	1.489
H5	-0.805	-1.258
H6	1.862	0.654

	C1	O2	N3	H4	H5	H6
C1		1.3495	1.2719	1.1028	1.8582	1.8769
O2	1.3495		2.2938	2.0188	0.9705	3.1406
N3	1.2719	2.2938		2.1312	2.2848	1.0253
H4	1.1028	2.0188	2.1312		2.7998	2.2811
H5	1.8582	0.9705	2.2848	2.7998		3.2808
H6	1.8769	3.1406	1.0253	2.2811	3.2808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	105.275	C1	N3	H6	109.115
O2	C1	N3	122.069	O2	C1	H4	110.417
N3	C1	H4	127.514

	hartrees
Energy at 0K	-169.423654
Energy at 298.15K	-169.427758
HF Energy	-168.921891
Nuclear repulsion energy	70.523984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3678	32.23
2	A'	3454	3305	6.34
3	A'	3217	3078	13.60
4	A'	1791	1714	223.12
5	A'	1427	1366	5.10
6	A'	1398	1338	21.08
7	A'	1169	1118	218.68
8	A'	1124	1075	55.19
9	A'	594	569	37.72
10	A"	1099	1051	66.72
11	A"	864	827	42.28
12	A"	507	485	81.15

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.104	-0.351
N3	1.230	0.119
H4	-0.296	1.500
H5	-0.809	-1.273
H6	1.330	-0.908

	C1	O2	N3	H4	H5	H6
C1		1.3593	1.2714	1.0988	1.8962	1.8954
O2	1.3593		2.3804	2.0196	0.9679	2.4969
N3	1.2714	2.3804		2.0583	2.4685	1.0321
H4	1.0988	2.0196	2.0583		2.8200	2.9061
H5	1.8962	0.9679	2.4685	2.8200		2.1699
H6	1.8954	2.4969	1.0321	2.9061	2.1699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	107.955	C1	N3	H6	110.305
O2	C1	N3	129.580	O2	C1	H4	110.047
N3	C1	H4	120.374