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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	-93.878782
Energy at 298.15K	-93.880080
HF Energy	-93.878782
Nuclear repulsion energy	28.282976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3208	4.17
2	A'	2989	2871	51.83
3	A'	1877	1803	28.91
4	A'	1017	977	142.07
5	A'	869	834	111.22
6	A"	921	885	4.80

Atom	x (Å)	y (Å)
C1	0.111	0.634
N2	0.111	-0.586
H3	-0.672	1.406
H4	-0.770	-1.111

	C1	N2	H3	H4
C1		1.2198	1.0997	1.9549
N2	1.2198		2.1402	1.0260
H3	1.0997	2.1402		2.5187
H4	1.9549	1.0260	2.5187

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	-93.886273
Energy at 298.15K	-93.887618
HF Energy	-93.886273
Nuclear repulsion energy	28.209563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3328	6.54
2	A'	3035	2915	26.91
3	A'	1829	1756	29.32
4	A'	1200	1152	9.76
5	A'	910	874	224.50
6	A"	985	946	121.06

Atom	x (Å)	y (Å)
C1	0.000	0.646
N2	0.000	-0.584
H3	0.901	1.274
H4	-0.901	-1.063

	C1	N2	H3	H4
C1		1.2299	1.0980	1.9318
N2	1.2299		2.0644	1.0206
H3	1.0980	2.0644		2.9506
H4	1.9318	1.0206	2.9506

Number	Element	Mulliken
1	C	-0.019
2	N	-0.315
3	H	0.132
4	H	0.203

	x	y	z	Total
	-2.241	0.395	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	2.151	0.079	0.000
y	0.079	3.961	0.000
z	0.000	0.000	1.434

<r²>	16.666
(<r²>)^1/2	4.082