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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	-93.361714
Energy at 298.15K	-93.363063
HF Energy	-93.361714
Nuclear repulsion energy	27.652504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3227	0.31
2	A'	3298	2968	19.42
3	A'	1496	1346	13.36
4	A'	1176	1059	91.93
5	A'	962	865	75.83
6	A"	1020	918	6.68

Atom	x (Å)	y (Å)
C1	0.109	0.659
N2	0.109	-0.608
H3	-0.650	1.427
H4	-0.765	-1.124

	C1	N2	H3	H4
C1		1.2665	1.0802	1.9849
N2	1.2665		2.1719	1.0144
H3	1.0802	2.1719		2.5534
H4	1.9849	1.0144	2.5534

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HF/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	-93.368152
Energy at 298.15K	-93.369528
HF Energy	-93.368152
Nuclear repulsion energy	27.750816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3336	5.96
2	A'	3360	3023	9.86
3	A'	1513	1362	2.99
4	A'	1275	1147	24.21
5	A'	1005	904	193.69
6	A"	1079	971	119.21

Atom	x (Å)	y (Å)
C1	0.002	0.663
N2	0.002	-0.602
H3	0.848	1.328
H4	-0.878	-1.094

	C1	N2	H3	H4
C1		1.2645	1.0760	1.9651
N2	1.2645		2.1066	1.0089
H3	1.0760	2.1066		2.9741
H4	1.9651	1.0089	2.9741

Number	Element	Mulliken
1	C	-0.090
2	N	-0.381
3	H	0.186
4	H	0.284

	x	y	z	Total
	-2.690	0.973	0.000	2.861
CHELPG
AIM
ESP

	x	y	z
x	1.642	0.096	0.000
y	0.096	3.660	0.000
z	0.000	0.000	1.181

<r²>	17.332
(<r²>)^1/2	4.163