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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	-93.391601
Energy at 298.15K	-93.392873
HF Energy	-93.391601
Nuclear repulsion energy	27.931668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3124	20.08
2	A'	2903	2844	65.34
3	A'	1865	1828	20.09
4	A'	935	916	81.78
5	A'	859	842	220.39
6	A"	907	889	16.31

Atom	x (Å)	y (Å)
C1	0.105	0.650
N2	0.105	-0.580
H3	-0.686	1.432
H4	-0.674	-1.269

	C1	N2	H3	H4
C1		1.2300	1.1120	2.0706
N2	1.2300		2.1616	1.0396
H3	1.1120	2.1616		2.7003
H4	2.0706	1.0396	2.7003

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: LSDA/6-31G

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	-93.398703
Energy at 298.15K	-93.400034
HF Energy	-93.398703
Nuclear repulsion energy	27.841824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3277	0.16
2	A'	2982	2922	31.89
3	A'	1788	1752	14.59
4	A'	1145	1121	8.88
5	A'	900	882	235.84
6	A"	973	953	140.33

Atom	x (Å)	y (Å)
C1	-0.004	0.660
N2	-0.004	-0.584
H3	0.910	1.288
H4	-0.861	-1.161

	C1	N2	H3	H4
C1		1.2443	1.1084	2.0128
N2	1.2443		2.0828	1.0333
H3	1.1084	2.0828		3.0218
H4	2.0128	1.0333	3.0218

Number	Element	Mulliken
1	C	-0.021
2	N	-0.437
3	H	0.154
4	H	0.305

	x	y	z	Total
	-2.450	-0.108	0.000	2.453
CHELPG
AIM
ESP

	x	y	z
x	1.815	0.080	0.000
y	0.080	4.227	0.000
z	0.000	0.000	1.096

<r²>	17.013
(<r²>)^1/2	4.125