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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	-93.801446
Energy at 298.15K	-93.802741
HF Energy	-93.431639
Nuclear repulsion energy	28.139590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3346	3262
2	A'	3006	2931
3	A'	1835	1789
4	A'	1035	1009
5	A'	859	837
6	A"	904	882

Atom	x (Å)	y (Å)
C1	0.112	0.639
N2	0.112	-0.591
H3	-0.673	1.404
H4	-0.779	-1.098

	C1	N2	H3	H4
C1		1.2304	1.0960	1.9522
N2	1.2304		2.1442	1.0247
H3	1.0960	2.1442		2.5042
H4	1.9522	1.0247	2.5042

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD(T)/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	-93.809315
Energy at 298.15K	-93.810661
HF Energy	-93.436816
Nuclear repulsion energy	28.066265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3464	3376
2	A'	3047	2971
3	A'	1790	1745
4	A'	1208	1178
5	A'	911	888
6	A"	983	958

Atom	x (Å)	y (Å)
C1	0.000	0.651
N2	0.000	-0.589
H3	0.901	1.274
H4	-0.906	-1.055

	C1	N2	H3	H4
C1		1.2404	1.0945	1.9318
N2	1.2404		2.0691	1.0192
H3	1.0945	2.0691		2.9472
H4	1.9318	1.0192	2.9472