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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	-93.735521
Energy at 298.15K	-93.736821
HF Energy	-93.427615
Nuclear repulsion energy	28.181488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3210	1.83
2	A'	3063	2924	44.76
3	A'	1828	1744	28.61
4	A'	1065	1016	105.46
5	A'	849	811	127.49
6	A"	923	881	4.55

Atom	x (Å)	y (Å)
C1	0.112	0.637
N2	0.112	-0.592
H3	-0.668	1.404
H4	-0.787	-1.085

	C1	N2	H3	H4
C1		1.2287	1.0936	1.9425
N2	1.2287		2.1422	1.0252
H3	1.0936	2.1422		2.4915
H4	1.9425	1.0252	2.4915

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD/TZVP

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	-93.744297
Energy at 298.15K	-93.745650
HF Energy	-93.433579
Nuclear repulsion energy	28.129193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3330	4.71
2	A'	3112	2970	23.31
3	A'	1791	1710	30.26
4	A'	1231	1175	10.29
5	A'	918	876	221.02
6	A"	1006	960	107.77

Atom	x (Å)	y (Å)
C1	0.001	0.648
N2	0.001	-0.589
H3	0.891	1.281
H4	-0.909	-1.048

	C1	N2	H3	H4
C1		1.2370	1.0912	1.9250
N2	1.2370		2.0701	1.0193
H3	1.0912	2.0701		2.9428
H4	1.9250	1.0193	2.9428