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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	-93.677195
Energy at 298.15K	-93.678463
HF Energy	-93.396734
Nuclear repulsion energy	28.554925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3291	17.15
2	A'	3093	2890	299.67
3	A'	2479	2316	402.45
4	A'	1053	984	90.73
5	A'	745	696	307.09
6	A"	950	888	10.65

Atom	x (Å)	y (Å)
C1	0.107	0.629
N2	0.107	-0.575
H3	-0.664	1.409
H4	-0.730	-1.156

	C1	N2	H3	H4
C1		1.2035	1.0972	1.9708
N2	1.2035		2.1286	1.0187
H3	1.0972	2.1286		2.5655
H4	1.9708	1.0187	2.5655

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/6-31G**

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	-93.686470
Energy at 298.15K	-93.687798
HF Energy	-93.402948
Nuclear repulsion energy	28.485108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3390	54.56
2	A'	3141	2934	225.74
3	A'	2520	2355	491.23
4	A'	1225	1145	8.02
5	A'	838	783	436.05
6	A"	992	927	181.96

Atom	x (Å)	y (Å)
C1	-0.003	0.642
N2	-0.003	-0.571
H3	0.904	1.255
H4	-0.863	-1.110

	C1	N2	H3	H4
C1		1.2138	1.0947	1.9520
N2	1.2138		2.0390	1.0143
H3	1.0947	2.0390		2.9520
H4	1.9520	1.0143	2.9520