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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	-93.770733
Energy at 298.15K	-93.772033
HF Energy	-93.427631
Nuclear repulsion energy	28.201068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3188	1.80
2	A'	3065	2904	44.27
3	A'	1831	1735	28.86
4	A'	1064	1008	105.59
5	A'	848	804	129.36
6	A"	925	877	4.62

Atom	x (Å)	y (Å)
C1	0.112	0.637
N2	0.112	-0.591
H3	-0.668	1.403
H4	-0.785	-1.087

	C1	N2	H3	H4
C1		1.2276	1.0928	1.9430
N2	1.2276		2.1406	1.0248
H3	1.0928	2.1406		2.4925
H4	1.9430	1.0248	2.4925

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD=FULL/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	-93.779462
Energy at 298.15K	-93.780816
HF Energy	-93.433624
Nuclear repulsion energy	28.148313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3306	4.90
2	A'	3113	2950	22.95
3	A'	1794	1700	30.36
4	A'	1230	1166	10.09
5	A'	917	869	222.48
6	A"	1007	954	107.84

Atom	x (Å)	y (Å)
C1	0.001	0.648
N2	0.001	-0.588
H3	0.890	1.280
H4	-0.907	-1.049

	C1	N2	H3	H4
C1		1.2360	1.0905	1.9250
N2	1.2360		2.0691	1.0189
H3	1.0905	2.0691		2.9422
H4	1.9250	1.0189	2.9422