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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	²A^'
1	2	yes	CS trans	²A^'

	hartrees
Energy at 0K	-93.733350
Energy at 298.15K	-93.734586
HF Energy	-93.403635
Nuclear repulsion energy	28.637850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3311	29.28
2	A'	3081	2896	252.77
3	A'	2460	2312	360.38
4	A'	1008	947	82.08
5	A'	698	656	335.88
6	A"	923	867	9.08

Atom	x (Å)	y (Å)
C1	0.106	0.628
N2	0.106	-0.570
H3	-0.668	1.406
H4	-0.708	-1.179

	C1	N2	H3	H4
C1		1.1982	1.0974	1.9819
N2	1.1982		2.1226	1.0164
H3	1.0974	2.1226		2.5857
H4	1.9819	1.0164	2.5857

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	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	-93.741881
Energy at 298.15K	-93.743196
HF Energy	-93.409847
Nuclear repulsion energy	28.548683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3399	66.96
2	A'	3120	2932	172.54
3	A'	2463	2315	401.11
4	A'	1198	1126	4.41
5	A'	812	763	436.08
6	A"	971	913	157.97

Atom	x (Å)	y (Å)
C1	-0.004	0.641
N2	-0.004	-0.568
H3	0.904	1.255
H4	-0.850	-1.125

	C1	N2	H3	H4
C1		1.2096	1.0962	1.9581
N2	1.2096		2.0367	1.0126
H3	1.0962	2.0367		2.9563
H4	1.9581	1.0126	2.9563