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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	-93.889842
Energy at 298.15K	-93.891141
HF Energy	-93.889842
Nuclear repulsion energy	28.336638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3216	2.63
2	A'	2992	2876	48.40
3	A'	1874	1801	28.59
4	A'	1018	978	149.18
5	A'	868	834	103.46
6	A"	920	884	4.13

Atom	x (Å)	y (Å)
C1	0.111	0.633
N2	0.111	-0.584
H3	-0.673	1.402
H4	-0.766	-1.112

	C1	N2	H3	H4
C1		1.2174	1.0978	1.9537
N2	1.2174		2.1349	1.0239
H3	1.0978	2.1349		2.5157
H4	1.9537	1.0239	2.5157

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-93.896736
Energy at 298.15K	-93.898081
HF Energy	-93.896736
Nuclear repulsion energy	28.266443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3328	7.69
2	A'	3034	2916	26.52
3	A'	1825	1754	30.04
4	A'	1191	1145	11.59
5	A'	909	874	223.75
6	A"	981	943	110.33

Atom	x (Å)	y (Å)
C1	0.000	0.644
N2	0.000	-0.583
H3	0.896	1.277
H4	-0.897	-1.065

	C1	N2	H3	H4
C1		1.2269	1.0963	1.9304
N2	1.2269		2.0638	1.0188
H3	1.0963	2.0638		2.9492
H4	1.9304	1.0188	2.9492

Number	Element	Mulliken
1	C	-0.096
2	N	-0.171
3	H	0.105
4	H	0.162

	x	y	z	Total
	-2.122	0.371	0.000	2.154
CHELPG
AIM
ESP

	x	y	z
x	2.502	0.075	0.000
y	0.075	4.128	0.000
z	0.000	0.000	1.812

<r²>	16.672
(<r²>)^1/2	4.083