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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	-93.872651
Energy at 298.15K	-93.873952
HF Energy	-93.872651
Nuclear repulsion energy	28.283521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3200	6.40
2	A'	2989	2868	62.48
3	A'	1879	1803	29.23
4	A'	1025	984	149.45
5	A'	885	849	118.88
6	A"	921	884	6.98

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.585
H3	-0.680	1.400
H4	-0.767	-1.115

	C1	N2	H3	H4
C1		1.2198	1.1002	1.9580
N2	1.2198		2.1364	1.0257
H3	1.1002	2.1364		2.5164
H4	1.9580	1.0257	2.5164

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HSEh1PBE/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	-93.880763
Energy at 298.15K	-93.882113
HF Energy	-93.880763
Nuclear repulsion energy	28.212651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3327	2.11
2	A'	3044	2921	32.96
3	A'	1829	1755	30.14
4	A'	1225	1175	13.41
5	A'	929	891	232.55
6	A"	991	951	128.27

Atom	x (Å)	y (Å)
C1	-0.001	0.647
N2	-0.001	-0.583
H3	0.907	1.265
H4	-0.899	-1.066

	C1	N2	H3	H4
C1		1.2300	1.0980	1.9344
N2	1.2300		2.0589	1.0199
H3	1.0980	2.0589		2.9488
H4	1.9344	1.0199	2.9488

Number	Element	Mulliken
1	C	-0.086
2	N	-0.448
3	H	0.221
4	H	0.314

	x	y	z	Total
	-2.329	0.384	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	2.111	0.088	0.000
y	0.088	3.943	0.000
z	0.000	0.000	1.392

<r²>	16.687
(<r²>)^1/2	4.085