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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	-93.851855
Energy at 298.15K	-93.853101
HF Energy	-93.437201
Nuclear repulsion energy	28.705166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3343	27.65
2	A'	3060	2928	227.30
3	A'	2406	2303	375.59
4	A'	996	954	93.87
5	A'	731	699	319.47
6	A"	905	866	6.57

Atom	x (Å)	y (Å)
C1	0.106	0.627
N2	0.106	-0.569
H3	-0.670	1.397
H4	-0.709	-1.172

	C1	N2	H3	H4
C1		1.1961	1.0930	1.9752
N2	1.1961		2.1137	1.0141
H3	1.0930	2.1137		2.5695
H4	1.9752	1.0141	2.5695

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/cc-pVQZ

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	-93.860015
Energy at 298.15K	-93.861330
HF Energy	-93.443317
Nuclear repulsion energy	28.620812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3426	67.63
2	A'	3096	2963	130.69
3	A'	2386	2284	381.32
4	A'	1176	1126	8.55
5	A'	826	790	425.40
6	A"	953	912	164.78

Atom	x (Å)	y (Å)
C1	-0.003	0.639
N2	-0.003	-0.568
H3	0.893	1.261
H4	-0.848	-1.121

	C1	N2	H3	H4
C1		1.2066	1.0910	1.9527
N2	1.2066		2.0365	1.0103
H3	1.0910	2.0365		2.9510
H4	1.9527	1.0103	2.9510