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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	-93.422927
Energy at 298.15K	-93.424191
HF Energy	-93.422927
Nuclear repulsion energy	28.082142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3121	13.56
2	A'	2900	2846	58.44
3	A'	1884	1849	21.04
4	A'	952	934	138.05
5	A'	859	842	126.22
6	A"	874	858	8.18

Atom	x (Å)	y (Å)
C1	0.111	0.641
N2	0.111	-0.584
H3	-0.696	1.407
H4	-0.750	-1.167

	C1	N2	H3	H4
C1		1.2243	1.1130	2.0023
N2	1.2243		2.1480	1.0404
H3	1.1130	2.1480		2.5740
H4	2.0023	1.0404	2.5740

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: LSDA/6-31G*

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	-93.430722
Energy at 298.15K	-93.432048
HF Energy	-93.430722
Nuclear repulsion energy	28.005087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3261	1.90
2	A'	2955	2900	30.35
3	A'	1819	1785	17.93
4	A'	1166	1144	9.46
5	A'	896	879	209.01
6	A"	954	937	110.78

Atom	x (Å)	y (Å)
C1	-0.002	0.652
N2	-0.002	-0.584
H3	0.928	1.260
H4	-0.905	-1.087

	C1	N2	H3	H4
C1		1.2366	1.1109	1.9600
N2	1.2366		2.0654	1.0341
H3	1.1109	2.0654		2.9783
H4	1.9600	1.0341	2.9783

Number	Element	Mulliken
1	C	-0.050
2	N	-0.446
3	H	0.170
4	H	0.327

	x	y	z	Total
	-2.223	0.097	0.000	2.225
CHELPG
AIM
ESP

	x	y	z
x	2.004	0.071	0.000
y	0.071	3.991	0.000
z	0.000	0.000	1.204

<r²>	16.737
(<r²>)^1/2	4.091