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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	-93.957468
Energy at 298.15K	-93.958768
HF Energy	-93.957468
Nuclear repulsion energy	28.297434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3205	3.94
2	A'	2997	2867	51.22
3	A'	1878	1796	29.71
4	A'	1022	978	139.86
5	A'	870	832	113.36
6	A"	923	883	4.84

Atom	x (Å)	y (Å)
C1	0.111	0.634
N2	0.111	-0.586
H3	-0.672	1.405
H4	-0.770	-1.109

	C1	N2	H3	H4
C1		1.2195	1.0984	1.9532
N2	1.2195		2.1385	1.0250
H3	1.0984	2.1385		2.5157
H4	1.9532	1.0250	2.5157

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: mPW1PW91/6-311G**

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	-93.965006
Energy at 298.15K	-93.966353
HF Energy	-93.965006
Nuclear repulsion energy	28.224139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3321	6.42
2	A'	3042	2910	26.91
3	A'	1829	1750	29.91
4	A'	1203	1151	9.71
5	A'	912	873	225.25
6	A"	986	944	121.20

Atom	x (Å)	y (Å)
C1	0.000	0.646
N2	0.000	-0.584
H3	0.900	1.273
H4	-0.900	-1.062

	C1	N2	H3	H4
C1		1.2295	1.0967	1.9307
N2	1.2295		2.0632	1.0197
H3	1.0967	2.0632		2.9484
H4	1.9307	1.0197	2.9484

Number	Element	Mulliken
1	C	-0.013
2	N	-0.321
3	H	0.131
4	H	0.203

	x	y	z	Total
	-2.242	0.410	0.000	2.279
CHELPG
AIM
ESP

	x	y	z
x	2.140	0.081	0.000
y	0.081	3.946	0.000
z	0.000	0.000	1.433

<r²>	16.636
(<r²>)^1/2	4.079