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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	-93.429817
Energy at 298.15K	-93.431074
HF Energy	-93.429817
Nuclear repulsion energy	28.024825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3128	13.98
2	A'	2874	2843	53.02
3	A'	1873	1852	19.50
4	A'	926	916	162.24
5	A'	841	832	88.78
6	A"	863	854	4.31

Atom	x (Å)	y (Å)
C1	0.113	0.640
N2	0.113	-0.586
H3	-0.697	1.416
H4	-0.766	-1.152

	C1	N2	H3	H4
C1		1.2255	1.1214	1.9954
N2	1.2255		2.1591	1.0451
H3	1.1214	2.1591		2.5688
H4	1.9954	1.0451	2.5688

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: LSDA/cc-pVDZ

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	-93.436685
Energy at 298.15K	-93.438004
HF Energy	-93.436685
Nuclear repulsion energy	27.942695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3269	4.94
2	A'	2922	2890	26.17
3	A'	1811	1791	16.75
4	A'	1134	1121	7.31
5	A'	872	862	201.55
6	A"	937	927	105.52

Atom	x (Å)	y (Å)
C1	-0.002	0.652
N2	-0.002	-0.585
H3	0.935	1.266
H4	-0.915	-1.081

	C1	N2	H3	H4
C1		1.2376	1.1200	1.9588
N2	1.2376		2.0749	1.0387
H3	1.1200	2.0749		2.9881
H4	1.9588	1.0387	2.9881

Number	Element	Mulliken
1	C	-0.120
2	N	-0.098
3	H	0.087
4	H	0.131

	x	y	z	Total
	-2.116	0.016	0.000	2.116
CHELPG
AIM
ESP

	x	y	z
x	2.184	0.074	0.000
y	0.074	4.041	0.000
z	0.000	0.000	1.351

<r²>	16.819
(<r²>)^1/2	4.101