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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	-93.440051
Energy at 298.15K	-93.441425
HF Energy	-93.440051
Nuclear repulsion energy	28.451944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3583	6.90
2	A'	3183	3183	25.66
3	A'	1730	1730	10.49
4	A'	1232	1232	119.39
5	A'	982	982	46.91
6	A"	1053	1053	3.73

Atom	x (Å)	y (Å)
C1	0.112	0.631
N2	0.112	-0.590
H3	-0.668	1.382
H4	-0.793	-1.034

	C1	N2	H3	H4
C1		1.2209	1.0828	1.8950
N2	1.2209		2.1205	1.0082
H3	1.0828	2.1205		2.4190
H4	1.8950	1.0082	2.4190

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: ROHF/aug-cc-pVQZ

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	-93.445595
Energy at 298.15K	-93.446983
HF Energy	-93.445595
Nuclear repulsion energy	28.466987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3672	15.88
2	A'	3223	3223	15.91
3	A'	1755	1755	28.34
4	A'	1295	1295	16.21
5	A'	1012	1012	178.04
6	A"	1083	1083	95.88

Atom	x (Å)	y (Å)
C1	0.004	0.636
N2	0.004	-0.586
H3	0.858	1.299
H4	-0.903	-1.018

	C1	N2	H3	H4
C1		1.2222	1.0807	1.8862
N2	1.2222		2.0690	1.0042
H3	1.0807	2.0690		2.9095
H4	1.8862	1.0042	2.9095

Number	Element	Mulliken
1	C	-0.140
2	N	-0.583
3	H	0.410
4	H	0.313

	x	y	z	Total
	-2.160	0.959	0.000	2.363
CHELPG
AIM
ESP

<r²>	16.626
(<r²>)^1/2	4.078

Number	Element	Mulliken
1	C	-0.226
2	N	-0.524
3	H	0.437
4	H	0.314