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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	-93.941234
Energy at 298.15K	-93.942486
HF Energy	-93.941234
Nuclear repulsion energy	27.898394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3146	7.56
2	A'	2870	2855	63.89
3	A'	1795	1785	30.16
4	A'	956	951	112.07
5	A'	830	825	142.09
6	A"	847	842	5.54

Atom	x (Å)	y (Å)
C1	0.112	0.647
N2	0.112	-0.590
H3	-0.692	1.413
H4	-0.759	-1.159

	C1	N2	H3	H4
C1		1.2369	1.1101	2.0044
N2	1.2369		2.1581	1.0395
H3	1.1101	2.1581		2.5726
H4	2.0044	1.0395	2.5726

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: BLYP/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	-93.950063
Energy at 298.15K	-93.951387
HF Energy	-93.950063
Nuclear repulsion energy	27.823482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3305	3.94
2	A'	2941	2925	26.64
3	A'	1730	1721	27.31
4	A'	1169	1162	12.42
5	A'	886	881	208.00
6	A"	943	938	124.23

Atom	x (Å)	y (Å)
C1	-0.001	0.659
N2	-0.001	-0.590
H3	0.920	1.272
H4	-0.904	-1.091

	C1	N2	H3	H4
C1		1.2490	1.1071	1.9690
N2	1.2490		2.0782	1.0322
H3	1.1071	2.0782		2.9857
H4	1.9690	1.0322	2.9857

Number	Element	Mulliken
1	C	-0.099
2	N	-0.310
3	H	0.138
4	H	0.271

	x	y	z	Total
	-2.390	0.251	0.000	2.403
CHELPG
AIM
ESP

	x	y	z
x	2.623	0.119	0.000
y	0.119	4.737	0.000
z	0.000	0.000	1.853

<r²>	17.293
(<r²>)^1/2	4.159