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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	-93.455615
Energy at 298.15K	-93.456881
HF Energy	-93.455615
Nuclear repulsion energy	28.220947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3144	12.83
2	A'	2875	2840	50.88
3	A'	1874	1851	20.41
4	A'	933	922	162.85
5	A'	847	837	101.20
6	A"	882	871	6.38

Atom	x (Å)	y (Å)
C1	0.111	0.637
N2	0.111	-0.580
H3	-0.692	1.404
H4	-0.746	-1.167

	C1	N2	H3	H4
C1		1.2166	1.1107	1.9968
N2	1.2166		2.1404	1.0383
H3	1.1107	2.1404		2.5720
H4	1.9968	1.0383	2.5720

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: LSDA/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	-93.462656
Energy at 298.15K	-93.463980
HF Energy	-93.462656
Nuclear repulsion energy	28.136241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3288	5.97
2	A'	2925	2889	22.48
3	A'	1811	1789	18.31
4	A'	1137	1123	8.21
5	A'	880	869	211.93
6	A"	949	937	119.49

Atom	x (Å)	y (Å)
C1	-0.002	0.648
N2	-0.002	-0.581
H3	0.919	1.266
H4	-0.899	-1.091

	C1	N2	H3	H4
C1		1.2288	1.1089	1.9565
N2	1.2288		2.0636	1.0318
H3	1.1089	2.0636		2.9763
H4	1.9565	1.0318	2.9763

Number	Element	Mulliken
1	C	-0.064
2	N	-0.294
3	H	0.144
4	H	0.214

	x	y	z	Total
	-2.265	0.060	0.000	2.266
CHELPG
AIM
ESP

	x	y	z
x	2.260	0.106	0.000
y	0.106	4.189	0.000
z	0.000	0.000	1.462

<r²>	16.810
(<r²>)^1/2	4.100