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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	-93.830139
Energy at 298.15K	-93.831439
HF Energy	-93.431770
Nuclear repulsion energy	28.240530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3367	3225
2	A'	3039	2911
3	A'	1856	1778
4	A'	1038	994
5	A'	862	825
6	A"	916	878

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.588
H3	-0.667	1.400
H4	-0.771	-1.105

	C1	N2	H3	H4
C1		1.2260	1.0893	1.9528
N2	1.2260		2.1350	1.0219
H3	1.0893	2.1350		2.5067
H4	1.9528	1.0219	2.5067

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD(T)=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	-93.837744
Energy at 298.15K	-93.839092
HF Energy	-93.437122
Nuclear repulsion energy	28.164779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3483	3337
2	A'	3081	2952
3	A'	1808	1732
4	A'	1209	1158
5	A'	910	872
6	A"	993	951

Atom	x (Å)	y (Å)
C1	0.001	0.649
N2	0.001	-0.587
H3	0.892	1.273
H4	-0.901	-1.057

	C1	N2	H3	H4
C1		1.2362	1.0875	1.9294
N2	1.2362		2.0621	1.0164
H3	1.0875	2.0621		2.9392
H4	1.9294	1.0164	2.9392