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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	-93.826919
Energy at 298.15K	-93.828188
HF Energy	-93.431042
Nuclear repulsion energy	28.541698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3424	3297
2	A'	3025	2913
3	A'	2320	2234
4	A'	1013	976
5	A'	773	745
6	A"	918	884

Atom	x (Å)	y (Å)
C1	0.108	0.629
N2	0.108	-0.577
H3	-0.660	1.407
H4	-0.740	-1.142

	C1	N2	H3	H4
C1		1.2057	1.0929	1.9630
N2	1.2057		2.1269	1.0189
H3	1.0929	2.1269		2.5494
H4	1.9630	1.0189	2.5494

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP4=FULL/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	-93.834963
Energy at 298.15K	-93.836288
HF Energy	-93.436748
Nuclear repulsion energy	28.466931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3534	3403
2	A'	3052	2939
3	A'	2323	2237
4	A'	1189	1145
5	A'	838	807
6	A"	967	931

Atom	x (Å)	y (Å)
C1	-0.002	0.642
N2	-0.002	-0.574
H3	0.895	1.265
H4	-0.870	-1.098

	C1	N2	H3	H4
C1		1.2157	1.0920	1.9440
N2	1.2157		2.0461	1.0136
H3	1.0920	2.0461		2.9491
H4	1.9440	1.0136	2.9491