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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	-169.676334
Energy at 298.15K
HF Energy	-168.986850
Nuclear repulsion energy	70.814359

Atom	x (Å)	y (Å)
C1	0.000	0.378
O2	-1.005	-0.531
N3	1.198	-0.022
H4	-0.329	1.419
H5	-1.845	-0.067
H6	1.822	0.779

	C1	O2	N3	H4	H5	H6
C1		1.3545	1.2633	1.0920	1.8977	1.8656
O2	1.3545		2.2609	2.0634	0.9595	3.1153
N3	1.2633	2.2609		2.1001	3.0434	1.0153
H4	1.0920	2.0634	2.1001		2.1226	2.2445
H5	1.8977	0.9595	3.0434	2.1226		3.7631
H6	1.8656	3.1153	1.0153	2.2445	3.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	108.990	C1	N3	H6	109.448
O2	C1	N3	119.419	O2	C1	H4	114.572
N3	C1	H4	126.009

All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: CCSD(T)/aug-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	-169.684644
Energy at 298.15K	-169.688789
HF Energy	-168.995913
Nuclear repulsion energy	71.153335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3765	3620
2	A'	3537	3401
3	A'	3144	3023
4	A'	1712	1646
5	A'	1397	1343
6	A'	1377	1324
7	A'	1193	1147
8	A'	1074	1033
9	A'	587	564
10	A"	1045	1005
11	A"	834	802
12	A"	611	587

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.113	-0.337
N3	1.157	-0.096
H4	-0.250	1.478
H5	-0.815	-1.257
H6	1.868	0.628

	C1	O2	N3	H4	H5	H6
C1		1.3458	1.2669	1.0877	1.8641	1.8798
O2	1.3458		2.2827	2.0098	0.9667	3.1334
N3	1.2669	2.2827		2.1118	2.2883	1.0149
H4	1.0877	2.0098	2.1118		2.7927	2.2829
H5	1.8641	0.9667	2.2883	2.7927		3.2790
H6	1.8798	3.1334	1.0149	2.2829	3.2790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.272	C1	N3	H6	110.456
O2	C1	N3	121.755	O2	C1	H4	110.910
N3	C1	H4	127.335