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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	-93.928737
Energy at 298.15K	-93.930020
HF Energy	-93.928737
Nuclear repulsion energy	28.154906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3223	1.38
2	A'	3005	2885	51.21
3	A'	1868	1793	40.63
4	A'	1010	969	114.38
5	A'	846	812	145.67
6	A"	902	866	5.66

Atom	x (Å)	y (Å)
C1	0.111	0.639
N2	0.111	-0.588
H3	-0.677	1.408
H4	-0.762	-1.128

	C1	N2	H3	H4
C1		1.2268	1.1004	1.9713
N2	1.2268		2.1452	1.0270
H3	1.1004	2.1452		2.5374
H4	1.9713	1.0270	2.5374

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B3PW91/6-31+G**

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	-93.937357
Energy at 298.15K	-93.938694
HF Energy	-93.937357
Nuclear repulsion energy	28.099877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3344	10.84
2	A'	3065	2942	21.33
3	A'	1819	1746	36.83
4	A'	1191	1143	12.24
5	A'	898	862	230.71
6	A"	977	938	129.98

Atom	x (Å)	y (Å)
C1	-0.000	0.650
N2	-0.000	-0.586
H3	0.900	1.278
H4	-0.896	-1.076

	C1	N2	H3	H4
C1		1.2360	1.0978	1.9451
N2	1.2360		2.0701	1.0215
H3	1.0978	2.0701		2.9615
H4	1.9451	1.0215	2.9615

Number	Element	Mulliken
1	C	-0.105
2	N	-0.338
3	H	0.156
4	H	0.287

	x	y	z	Total
	-2.438	0.425	0.000	2.475
CHELPG
AIM
ESP

	x	y	z
x	2.398	0.079	0.000
y	0.079	4.415	0.000
z	0.000	0.000	1.733

<r²>	16.928
(<r²>)^1/2	4.114