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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	-93.919915
Energy at 298.15K	-93.921200
HF Energy	-93.919915
Nuclear repulsion energy	28.307509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3231	3.15
2	A'	2997	2870	44.53
3	A'	1896	1816	26.59
4	A'	1007	964	122.27
5	A'	847	811	135.58
6	A"	910	872	5.69

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.584
H3	-0.680	1.397
H4	-0.758	-1.124

	C1	N2	H3	H4
C1		1.2190	1.0985	1.9624
N2	1.2190		2.1332	1.0231
H3	1.0985	2.1332		2.5231
H4	1.9624	1.0231	2.5231

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: B1B95/6-31G(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	-93.927567
Energy at 298.15K	-93.928909
HF Energy	-93.927567
Nuclear repulsion energy	28.226087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3338	7.09
2	A'	3045	2916	27.62
3	A'	1839	1761	26.36
4	A'	1200	1149	7.48
5	A'	904	866	218.06
6	A"	985	943	96.92

Atom	x (Å)	y (Å)
C1	-0.001	0.647
N2	-0.001	-0.583
H3	0.907	1.264
H4	-0.897	-1.068

	C1	N2	H3	H4
C1		1.2296	1.0978	1.9343
N2	1.2296		2.0577	1.0185
H3	1.0978	2.0577		2.9477
H4	1.9343	1.0185	2.9477

Number	Element	Mulliken
1	C	-0.127
2	N	-0.298
3	H	0.156
4	H	0.269

	x	y	z	Total
	-2.035	0.293	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	2.125	0.052	0.000
y	0.052	3.800	0.000
z	0.000	0.000	1.510

<r²>	16.477
(<r²>)^1/2	4.059