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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	-93.947288
Energy at 298.15K	-93.948582
HF Energy	-93.947288
Nuclear repulsion energy	28.256548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3195	4.67
2	A'	2972	2863	52.70
3	A'	1867	1798	27.59
4	A'	1008	971	141.65
5	A'	868	836	113.57
6	A"	913	879	4.87

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.586
H3	-0.674	1.406
H4	-0.768	-1.117

	C1	N2	H3	H4
C1		1.2209	1.1003	1.9602
N2	1.2209		2.1407	1.0271
H3	1.1003	2.1407		2.5243
H4	1.9602	1.0271	2.5243

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/6-311G**

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	-93.954900
Energy at 298.15K	-93.956243
HF Energy	-93.954900
Nuclear repulsion energy	28.179788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3317	5.69
2	A'	3020	2908	27.35
3	A'	1815	1748	27.33
4	A'	1197	1153	9.62
5	A'	909	875	222.78
6	A"	979	943	120.46

Atom	x (Å)	y (Å)
C1	-0.000	0.647
N2	-0.000	-0.584
H3	0.903	1.272
H4	-0.901	-1.067

	C1	N2	H3	H4
C1		1.2313	1.0985	1.9359
N2	1.2313		2.0645	1.0216
H3	1.0985	2.0645		2.9536
H4	1.9359	1.0216	2.9536

Number	Element	Mulliken
1	C	-0.019
2	N	-0.316
3	H	0.131
4	H	0.203

	x	y	z	Total
	-2.240	0.366	0.000	2.270
CHELPG
AIM
ESP

	x	y	z
x	2.156	0.084	0.000
y	0.084	3.984	0.000
z	0.000	0.000	1.437

<r²>	16.673
(<r²>)^1/2	4.083