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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	-93.935713
Energy at 298.15K	-93.936973
HF Energy	-93.935713
Nuclear repulsion energy	27.990137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3132	13.04
2	A'	2862	2846	60.95
3	A'	1806	1796	16.16
4	A'	954	949	127.29
5	A'	844	839	120.11
6	A"	857	852	4.63

Atom	x (Å)	y (Å)
C1	0.111	0.643
N2	0.111	-0.588
H3	-0.688	1.413
H4	-0.759	-1.154

	C1	N2	H3	H4
C1		1.2318	1.1090	1.9967
N2	1.2318		2.1547	1.0379
H3	1.1090	2.1547		2.5672
H4	1.9967	1.0379	2.5672

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: BLYP/6-31G(2df,p)

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	-93.943453
Energy at 298.15K	-93.944783
HF Energy	-93.943453
Nuclear repulsion energy	27.889358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3278	1.19
2	A'	2914	2898	36.94
3	A'	1735	1726	16.36
4	A'	1182	1175	7.68
5	A'	895	890	195.28
6	A"	952	947	87.65

Atom	x (Å)	y (Å)
C1	-0.001	0.657
N2	-0.001	-0.589
H3	0.925	1.264
H4	-0.906	-1.083

	C1	N2	H3	H4
C1		1.2452	1.1084	1.9612
N2	1.2452		2.0718	1.0313
H3	1.1084	2.0718		2.9777
H4	1.9612	1.0313	2.9777

Number	Element	Mulliken
1	C	-0.131
2	N	-0.232
3	H	0.132
4	H	0.232

	x	y	z	Total
	-1.927	0.167	0.000	1.934
CHELPG
AIM
ESP

	x	y	z
x	2.213	0.092	0.000
y	0.092	4.010	0.000
z	0.000	0.000	1.513

<r²>	16.781
(<r²>)^1/2	4.097