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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	-93.687900
Energy at 298.15K	-93.689201
HF Energy	-93.391671
Nuclear repulsion energy	27.885173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3279	3145
2	A'	3011	2888
3	A'	1811	1738
4	A'	1062	1019
5	A'	894	857
6	A"	906	870

Atom	x (Å)	y (Å)
C1	0.113	0.645
N2	0.113	-0.597
H3	-0.677	1.414
H4	-0.787	-1.106

	C1	N2	H3	H4
C1		1.2426	1.1025	1.9695
N2	1.2426		2.1612	1.0341
H3	1.1025	2.1612		2.5233
H4	1.9695	1.0341	2.5233

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD(T)/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	-93.696576
Energy at 298.15K	-93.697927
HF Energy	-93.397253
Nuclear repulsion energy	27.810787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3416	3277
2	A'	3068	2943
3	A'	1757	1685
4	A'	1246	1195
5	A'	941	903
6	A"	993	952

Atom	x (Å)	y (Å)
C1	0.000	0.659
N2	0.000	-0.595
H3	0.914	1.271
H4	-0.919	-1.056

	C1	N2	H3	H4
C1		1.2538	1.0998	1.9452
N2	1.2538		2.0777	1.0279
H3	1.0998	2.0777		2.9617
H4	1.9452	1.0279	2.9617