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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	-93.888051
Energy at 298.15K	-93.889343
HF Energy	-93.438831
Nuclear repulsion energy	28.274497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3370	3254
2	A'	3024	2920
3	A'	1856	1792
4	A'	1031	995
5	A'	857	828
6	A"	902	871

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.587
H3	-0.675	1.395
H4	-0.769	-1.105

	C1	N2	H3	H4
C1		1.2237	1.0922	1.9511
N2	1.2237		2.1324	1.0208
H3	1.0922	2.1324		2.5020
H4	1.9511	1.0208	2.5020

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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	-93.895811
Energy at 298.15K	-93.897158
HF Energy	-93.444233
Nuclear repulsion energy	28.203713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3481	3362
2	A'	3072	2966
3	A'	1811	1749
4	A'	1200	1159
5	A'	911	880
6	A"	994	959

Atom	x (Å)	y (Å)
C1	0.000	0.648
N2	0.000	-0.585
H3	0.893	1.273
H4	-0.897	-1.061

	C1	N2	H3	H4
C1		1.2332	1.0900	1.9304
N2	1.2332		2.0618	1.0157
H3	1.0900	2.0618		2.9418
H4	1.9304	1.0157	2.9418