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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	-93.718424
Energy at 298.15K	-93.719662
HF Energy	-93.403925
Nuclear repulsion energy	28.593606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3313	28.99
2	A'	3077	2906	269.58
3	A'	2466	2329	374.07
4	A'	1013	957	86.55
5	A'	701	662	322.72
6	A"	924	872	8.47

Atom	x (Å)	y (Å)
C1	0.106	0.628
N2	0.106	-0.572
H3	-0.666	1.409
H4	-0.717	-1.171

	C1	N2	H3	H4
C1		1.2004	1.0991	1.9785
N2	1.2004		2.1272	1.0182
H3	1.0991	2.1272		2.5809
H4	1.9785	1.0182	2.5809

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/6-31G(2df,p)

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	-93.727036
Energy at 298.15K	-93.728349
HF Energy	-93.409934
Nuclear repulsion energy	28.508130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3405	68.83
2	A'	3109	2937	192.59
3	A'	2480	2342	425.33
4	A'	1196	1130	4.50
5	A'	807	762	436.78
6	A"	969	915	160.14

Atom	x (Å)	y (Å)
C1	-0.004	0.642
N2	-0.004	-0.569
H3	0.907	1.256
H4	-0.855	-1.122

	C1	N2	H3	H4
C1		1.2113	1.0984	1.9579
N2	1.2113		2.0398	1.0141
H3	1.0984	2.0398		2.9588
H4	1.9579	1.0141	2.9588