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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	-93.532005
Energy at 298.15K	-93.533189
HF Energy	-93.353157
Nuclear repulsion energy	28.236540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3507	238.30
2	A'	3042	2929	1400.17
3	A'	2602	2506	228.13
4	A'	1000	963	58.76
5	A'	595	573	595.16
6	A"	961	925	57.97

Atom	x (Å)	y (Å)
C1	0.093	0.650
N2	0.093	-0.561
H3	-0.717	1.423
H4	-0.493	-1.393

	C1	N2	H3	H4
C1		1.2113	1.1195	2.1251
N2	1.2113		2.1430	1.0171
H3	1.1195	2.1430		2.8243
H4	2.1251	1.0171	2.8243

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/LANL2DZ

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	-93.540792
Energy at 298.15K	-93.542096
HF Energy	-93.363171
Nuclear repulsion energy	28.188041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3523	189.02
2	A'	3037	2925	673.44
3	A'	2603	2507	710.11
4	A'	1189	1145	13.38
5	A'	760	732	704.59
6	A"	1037	999	301.78

Atom	x (Å)	y (Å)
C1	0.011	0.655
N2	0.011	-0.567
H3	-0.905	1.286
H4	0.766	-1.251

	C1	N2	H3	H4
C1		1.2224	1.1120	2.0503
N2	1.2224		2.0671	1.0187
H3	1.1120	2.0671		3.0378
H4	2.0503	1.0187	3.0378