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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	-93.777144
Energy at 298.15K	-93.778441
HF Energy	-93.431604
Nuclear repulsion energy	28.556948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3219	8.66
2	A'	3042	2840	139.31
3	A'	2267	2116	273.01
4	A'	1056	986	128.97
5	A'	818	764	181.30
6	A"	945	883	3.70

Atom	x (Å)	y (Å)
C1	0.110	0.626
N2	0.110	-0.580
H3	-0.662	1.403
H4	-0.766	-1.101

	C1	N2	H3	H4
C1		1.2058	1.0956	1.9365
N2	1.2058		2.1280	1.0189
H3	1.0956	2.1280		2.5065
H4	1.9365	1.0189	2.5065

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCD/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	-93.784854
Energy at 298.15K	-93.786192
HF Energy	-93.437068
Nuclear repulsion energy	28.497838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3312	32.34
2	A'	3072	2868	94.56
3	A'	2271	2121	306.40
4	A'	1205	1126	11.27
5	A'	872	814	334.63
6	A"	981	916	149.71

Atom	x (Å)	y (Å)
C1	-0.000	0.638
N2	-0.000	-0.576
H3	0.888	1.277
H4	-0.882	-1.076

	C1	N2	H3	H4
C1		1.2136	1.0943	1.9279
N2	1.2136		2.0543	1.0141
H3	1.0943	2.0543		2.9446
H4	1.9279	1.0141	2.9446