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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	-93.730213
Energy at 298.15K	-93.731498
HF Energy	-93.411303
Nuclear repulsion energy	27.800516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3313	3188
2	A'	2988	2876
3	A'	1792	1725
4	A'	1027	989
5	A'	859	827
6	A"	868	836

Atom	x (Å)	y (Å)
C1	0.114	0.646
N2	0.114	-0.600
H3	-0.685	1.418
H4	-0.793	-1.098

	C1	N2	H3	H4
C1		1.2464	1.1108	1.9661
N2	1.2464		2.1706	1.0348
H3	1.1108	2.1706		2.5185
H4	1.9661	1.0348	2.5185

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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	-93.738680
Energy at 298.15K	-93.740019
HF Energy	-93.416653
Nuclear repulsion energy	27.745658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3433	3304
2	A'	3038	2924
3	A'	1755	1689
4	A'	1198	1153
5	A'	903	869
6	A"	964	928

Atom	x (Å)	y (Å)
C1	0.000	0.659
N2	0.000	-0.597
H3	0.916	1.284
H4	-0.919	-1.060

	C1	N2	H3	H4
C1		1.2553	1.1090	1.9491
N2	1.2553		2.0915	1.0291
H3	1.1090	2.0915		2.9767
H4	1.9491	1.0291	2.9767