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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^'

	hartrees
Energy at 0K	-169.731464
Energy at 298.15K
HF Energy	-168.986951
Nuclear repulsion energy	71.272921

Atom	x (Å)	y (Å)
C1	0.000	0.371
O2	-0.998	-0.530
N3	1.192	-0.015
H4	-0.329	1.408
H5	-1.837	-0.076
H6	1.809	0.784

	C1	O2	N3	H4	H5	H6
C1		1.3451	1.2528	1.0878	1.8909	1.8554
O2	1.3451		2.2499	2.0508	0.9540	3.0995
N3	1.2528	2.2499		2.0826	3.0296	1.0092
H4	1.0878	2.0508	2.0826		2.1161	2.2272
H5	1.8909	0.9540	3.0296	2.1161		3.7462
H6	1.8554	3.0995	1.0092	2.2272	3.7462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.480	C1	N3	H6	109.749
O2	C1	N3	119.960	O2	C1	H4	114.489
N3	C1	H4	125.550

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

Conformer 1 (CS H all up)

Conformer 2 (CS OH down)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-169.740077
Energy at 298.15K	-169.744255
HF Energy	-168.996138
Nuclear repulsion energy	71.611262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3837	64.12
2	A'	3594	3594	11.09
3	A'	3180	3180	20.55
4	A'	1773	1773	263.49
5	A'	1432	1432	23.68
6	A'	1403	1403	0.74
7	A'	1220	1220	101.83
8	A'	1098	1098	183.52
9	A'	603	603	50.05
10	A"	1082	1082	0.10
11	A"	855	855	33.24
12	A"	617	617	169.62

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-1.106	-0.337
N3	1.151	-0.091
H4	-0.249	1.468
H5	-0.816	-1.253
H6	1.857	0.630

	C1	O2	N3	H4	H5	H6
C1		1.3369	1.2566	1.0831	1.8565	1.8694
O2	1.3369		2.2700	1.9983	0.9606	3.1166
N3	1.2566	2.2700		2.0951	2.2849	1.0090
H4	1.0831	1.9983	2.0951		2.7798	2.2667
H5	1.8565	0.9606	2.2849	2.7798		3.2700
H6	1.8694	3.1166	1.0090	2.2667	3.2700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.656	C1	N3	H6	110.730
O2	C1	N3	122.120	O2	C1	H4	110.895
N3	C1	H4	126.985