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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	3	yes	CS CH up	¹A^'

	hartrees
Energy at 0K	-169.543833
Energy at 298.15K	-169.547794
HF Energy	-168.965290
Nuclear repulsion energy	71.048443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3958	3696	76.72
2	A'	3597	3359	6.58
3	A'	3131	2924	42.96
4	A'	1812	1692	183.00
5	A'	1491	1393	8.07
6	A'	1383	1292	160.83
7	A'	1233	1151	54.77
8	A'	1095	1023	202.30
9	A'	634	592	0.69
10	A"	1070	999	4.01
11	A"	845	789	62.15
12	A"	333	311	79.49

Atom	x (Å)	y (Å)
C1	0.000	0.373
O2	-0.999	-0.537
N3	1.195	-0.012
H4	-0.334	1.411
H5	-1.838	-0.075
H6	1.800	0.801

	C1	O2	N3	H4	H5	H6
C1		1.3518	1.2559	1.0905	1.8914	1.8500
O2	1.3518		2.2567	2.0589	0.9571	3.1027
N3	1.2559	2.2567		2.0892	3.0336	1.0134
H4	1.0905	2.0589	2.0892		2.1141	2.2192
H5	1.8914	0.9571	3.0336	2.1141		3.7414
H6	1.8500	3.1027	1.0134	2.2192	3.7414

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: MP3=FULL/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.798	C1	N3	H6	108.755
O2	C1	N3	119.811	O2	C1	H4	114.495
N3	C1	H4	125.694

	hartrees
Energy at 0K	-169.546845
Energy at 298.15K	-169.550935
HF Energy	-168.969271
Nuclear repulsion energy	71.073076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3642	36.78
2	A'	3517	3284	8.88
3	A'	3259	3043	9.97
4	A'	1786	1668	255.87
5	A'	1472	1374	1.61
6	A'	1394	1301	26.85
7	A'	1173	1095	219.86
8	A'	1118	1044	76.41
9	A'	609	569	42.51
10	A"	1111	1038	71.07
11	A"	849	793	45.81
12	A"	478	446	90.33

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.093	-0.356
N3	1.217	0.124
H4	-0.298	1.483
H5	-0.811	-1.274
H6	1.334	-0.889

	C1	O2	N3	H4	H5	H6
C1		1.3540	1.2583	1.0813	1.8994	1.8854
O2	1.3540		2.3592	2.0032	0.9610	2.4852
N3	1.2583	2.3592		2.0351	2.4628	1.0190
H4	1.0813	2.0032	2.0351		2.8045	2.8788
H5	1.8994	0.9610	2.4628	2.8045		2.1794
H6	1.8854	2.4852	1.0190	2.8788	2.1794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.084	C1	N3	H6	111.336
O2	C1	N3	129.109	O2	C1	H4	110.190
N3	C1	H4	120.701