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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	-93.914720
Energy at 298.15K	-93.910780
HF Energy	-93.966198
Nuclear repulsion energy	28.217715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3191	3.78
2	A'	2969	2865	48.74
3	A'	1868	1802	23.79
4	A'	1003	968	129.22
5	A'	857	827	127.27
6	A"	899	867	5.15

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.586
H3	-0.678	1.405
H4	-0.760	-1.130

	C1	N2	H3	H4
C1		1.2229	1.1005	1.9705
N2	1.2229		2.1410	1.0273
H3	1.1005	2.1410		2.5364
H4	1.9705	1.0273	2.5364

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: G4

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	-93.921317
Energy at 298.15K	-93.922706
HF Energy	-93.973762
Nuclear repulsion energy	28.134343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3310	3.99
2	A'	3015	2909	29.82
3	A'	1808	1745	24.14
4	A'	1202	1160	8.10
5	A'	908	876	215.27
6	A"	976	942	95.70

Atom	x (Å)	y (Å)
C1	-0.001	0.649
N2	-0.001	-0.584
H3	0.907	1.270
H4	-0.898	-1.074

	C1	N2	H3	H4
C1		1.2338	1.0996	1.9430
N2	1.2338		2.0644	1.0219
H3	1.0996	2.0644		2.9582
H4	1.9430	1.0219	2.9582

Number	Element	Mulliken
1	C	-0.135
2	N	-0.267
3	H	0.148
4	H	0.254

	x	y	z	Total
	-2.003	0.299	0.000	2.025
CHELPG
AIM
ESP

<r²>	16.584
(<r²>)^1/2	4.072

Number	Element	Mulliken
1	C	-0.161
2	N	-0.259
3	H	0.155
4	H	0.265