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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	-93.805756
Energy at 298.15K	-93.806996
HF Energy	-93.432060
Nuclear repulsion energy	28.666616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3315	27.79
2	A'	3069	2920	232.03
3	A'	2405	2288	411.20
4	A'	982	935	89.80
5	A'	723	688	314.67
6	A"	898	854	5.40

Atom	x (Å)	y (Å)
C1	0.106	0.628
N2	0.106	-0.570
H3	-0.666	1.399
H4	-0.710	-1.175

	C1	N2	H3	H4
C1		1.1982	1.0910	1.9793
N2	1.1982		2.1149	1.0159
H3	1.0910	2.1149		2.5742
H4	1.9793	1.0159	2.5742

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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	-93.814040
Energy at 298.15K	-93.815352
HF Energy	-93.438253
Nuclear repulsion energy	28.593119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3400	68.25
2	A'	3112	2961	130.86
3	A'	2386	2270	417.23
4	A'	1169	1112	7.32
5	A'	814	775	425.95
6	A"	949	902	161.58

Atom	x (Å)	y (Å)
C1	-0.003	0.640
N2	-0.003	-0.568
H3	0.892	1.260
H4	-0.848	-1.124

	C1	N2	H3	H4
C1		1.2083	1.0889	1.9564
N2	1.2083		2.0354	1.0117
H3	1.0889	2.0354		2.9517
H4	1.9564	1.0117	2.9517