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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	-93.045344
Energy at 298.15K	-93.046628
HF Energy	-92.859842
Nuclear repulsion energy	28.501209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3253	36.92
2	A'	2978	2843	546.32
3	A'	2567	2451	186.29
4	A'	1036	990	45.26
5	A'	760	726	481.23
6	A"	1009	964	29.64

Atom	x (Å)	y (Å)
C1	0.099	0.635
N2	0.099	-0.563
H3	-0.672	1.430
H4	-0.613	-1.298

	C1	N2	H3	H4
C1		1.1987	1.1066	2.0602
N2	1.1987		2.1368	1.0228
H3	1.1066	2.1368		2.7286
H4	2.0602	1.0228	2.7286

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/3-21G

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	-93.052105
Energy at 298.15K	-93.053446
HF Energy	-92.866425
Nuclear repulsion energy	28.422072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3349	70.28
2	A'	3011	2875	354.94
3	A'	2586	2469	325.48
4	A'	1227	1171	14.63
5	A'	846	808	560.60
6	A"	1038	991	225.45

Atom	x (Å)	y (Å)
C1	0.007	0.646
N2	0.007	-0.565
H3	-0.897	1.278
H4	0.809	-1.195

	C1	N2	H3	H4
C1		1.2112	1.1029	2.0080
N2	1.2112		2.0529	1.0198
H3	1.1029	2.0529		3.0043
H4	2.0080	1.0198	3.0043