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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	-169.140474
Energy at 298.15K	-169.144400
HF Energy	-168.806690
Nuclear repulsion energy	69.179042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3486	41.07
2	A'	3468	3295	4.41
3	A'	3087	2933	57.91
4	A'	1718	1633	105.60
5	A'	1439	1368	9.19
6	A'	1298	1234	130.41
7	A'	1172	1114	62.81
8	A'	998	949	272.20
9	A'	608	577	2.35
10	A"	1048	996	6.77
11	A"	842	800	81.77
12	A"	355	337	112.01

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-1.023	-0.553
N3	1.220	-0.008
H4	-0.351	1.442
H5	-1.906	-0.131
H6	1.900	0.763

	C1	O2	N3	H4	H5	H6
C1		1.3991	1.2869	1.0979	1.9786	1.9341
O2	1.3991		2.3086	2.1050	0.9784	3.2056
N3	1.2869	2.3086		2.1375	3.1283	1.0276
H4	1.0979	2.1050	2.1375		2.2115	2.3510
H5	1.9786	0.9784	3.1283	2.2115		3.9093
H6	1.9341	3.2056	1.0276	2.3510	3.9093

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP2=FULL/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	111.422	C1	N3	H6	112.887
O2	C1	N3	118.452	O2	C1	H4	114.380
N3	C1	H4	127.168

	hartrees
Energy at 0K	-169.153190
Energy at 298.15K	-169.157322
HF Energy	-168.820649
Nuclear repulsion energy	69.508026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3406	34.13
2	A'	3494	3319	4.26
3	A'	3198	3039	27.86
4	A'	1673	1589	148.74
5	A'	1409	1339	21.14
6	A'	1385	1316	30.53
7	A'	1170	1111	78.39
8	A'	1016	965	231.19
9	A'	572	544	53.71
10	A"	1060	1007	0.51
11	A"	844	802	67.35
12	A"	633	602	257.88

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.133	-0.362
N3	1.182	-0.077
H4	-0.295	1.491
H5	-0.858	-1.309
H6	1.946	0.607

	C1	O2	N3	H4	H5	H6
C1		1.3894	1.2907	1.0900	1.9492	1.9530
O2	1.3894		2.3328	2.0339	0.9857	3.2283
N3	1.2907	2.3328		2.1538	2.3831	1.0255
H4	1.0900	2.0339	2.1538		2.8555	2.4088
H5	1.9492	0.9857	2.3831	2.8555		3.3960
H6	1.9530	3.2283	1.0255	2.4088	3.3960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.126	C1	N3	H6	114.478
O2	C1	N3	120.977	O2	C1	H4	109.644
N3	C1	H4	129.379

	hartrees
Energy at 0K	-169.147859
Energy at 298.15K	-169.151880
HF Energy	-168.813240
Nuclear repulsion energy	68.780015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3421	16.91
2	A'	3402	3232	10.77
3	A'	3286	3122	8.93
4	A'	1647	1565	133.12
5	A'	1436	1364	0.03
6	A'	1314	1248	17.02
7	A'	1114	1058	254.03
8	A'	995	945	146.18
9	A'	561	533	35.27
10	A"	1096	1041	103.18
11	A"	835	793	51.55
12	A"	492	467	145.82

Atom	x (Å)	y (Å)
C1	0.000	0.452
O2	-1.133	-0.388
N3	1.257	0.158
H4	-0.330	1.484
H5	-0.892	-1.342
H6	1.488	-0.849

	C1	O2	N3	H4	H5	H6
C1		1.4105	1.2909	1.0838	2.0036	1.9761
O2	1.4105		2.4514	2.0374	0.9836	2.6607
N3	1.2909	2.4514		2.0683	2.6208	1.0327
H4	1.0838	2.0374	2.0683		2.8817	2.9575
H5	2.0036	0.9836	2.6208	2.8817		2.4305
H6	1.9761	2.6607	1.0327	2.9575	2.4305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	112.402	C1	N3	H6	116.079
O2	C1	N3	130.269	O2	C1	H4	108.832
N3	C1	H4	120.899