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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	-93.851139
Energy at 298.15K	-93.852432
HF Energy	-93.851139
Nuclear repulsion energy	28.247415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3369	3224	3.26
2	A'	3011	2882	44.23
3	A'	1883	1802	26.28
4	A'	1019	975	131.06
5	A'	857	820	118.15
6	A"	917	878	4.85

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.587
H3	-0.673	1.407
H4	-0.771	-1.110

	C1	N2	H3	H4
C1		1.2222	1.0999	1.9553
N2	1.2222		2.1424	1.0251
H3	1.0999	2.1424		2.5190
H4	1.9553	1.0251	2.5190

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-93.858517
Energy at 298.15K	-93.859860
HF Energy	-93.858517
Nuclear repulsion energy	28.178579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3334	6.91
2	A'	3051	2920	27.00
3	A'	1834	1756	27.23
4	A'	1201	1150	8.33
5	A'	906	867	219.28
6	A"	987	945	98.27

Atom	x (Å)	y (Å)
C1	-0.000	0.647
N2	-0.000	-0.585
H3	0.904	1.272
H4	-0.902	-1.062

	C1	N2	H3	H4
C1		1.2318	1.0994	1.9323
N2	1.2318		2.0652	1.0202
H3	1.0994	2.0652		2.9511
H4	1.9323	1.0202	2.9511

Number	Element	Mulliken
1	C	-0.136
2	N	-0.308
3	H	0.169
4	H	0.276

	x	y	z	Total
	-2.043	0.391	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	2.134	0.054	0.000
y	0.054	3.798	0.000
z	0.000	0.000	1.519

<r²>	16.530
(<r²>)^1/2	4.066