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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	-93.916973
Energy at 298.15K	-93.918254
HF Energy	-93.916973
Nuclear repulsion energy	28.194309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3209	5.30
2	A'	3053	2907	44.04
3	A'	1888	1798	56.08
4	A'	1032	983	107.68
5	A'	816	777	163.88
6	A"	916	872	4.83

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.588
H3	-0.677	1.403
H4	-0.772	-1.111

	C1	N2	H3	H4
C1		1.2255	1.0988	1.9591
N2	1.2255		2.1415	1.0268
H3	1.0988	2.1415		2.5161
H4	1.9591	1.0268	2.5161

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: M06-2X/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	-93.925398
Energy at 298.15K	-93.926733
HF Energy	-93.925398
Nuclear repulsion energy	28.163430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3314	21.12
2	A'	3073	2926	20.32
3	A'	1857	1768	48.16
4	A'	1190	1133	10.48
5	A'	882	840	263.40
6	A"	985	937	133.41

Atom	x (Å)	y (Å)
C1	-0.000	0.648
N2	-0.000	-0.584
H3	0.899	1.277
H4	-0.895	-1.077

	C1	N2	H3	H4
C1		1.2321	1.0974	1.9435
N2	1.2321		2.0669	1.0216
H3	1.0974	2.0669		2.9599
H4	1.9435	1.0216	2.9599

Number	Element	Mulliken
1	C	-0.076
2	N	-0.372
3	H	0.156
4	H	0.292

	x	y	z	Total
	-2.466	0.522	0.000	2.521
CHELPG
AIM
ESP

	x	y	z
x	2.415	0.120	0.000
y	0.120	4.415	0.000
z	0.000	0.000	1.725

<r²>	16.935
(<r²>)^1/2	4.115