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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	-93.707460
Energy at 298.15K	-93.708731
HF Energy	-93.403658
Nuclear repulsion energy	28.234914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3382	3264
2	A'	2974	2870
3	A'	2327	2246
4	A'	1033	997
5	A'	773	746
6	A"	919	887

Atom	x (Å)	y (Å)
C1	0.112	0.631
N2	0.112	-0.586
H3	-0.675	1.424
H4	-0.778	-1.111

	C1	N2	H3	H4
C1		1.2172	1.1170	1.9561
N2	1.2172		2.1584	1.0333
H3	1.1170	2.1584		2.5365
H4	1.9561	1.0333	2.5365

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP4=FULL/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	-93.716202
Energy at 298.15K	-93.717522
HF Energy	-93.408962
Nuclear repulsion energy	28.176650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3505	3382
2	A'	3018	2913
3	A'	2391	2307
4	A'	1199	1157
5	A'	824	796
6	A"	964	930

Atom	x (Å)	y (Å)
C1	-0.002	0.647
N2	-0.002	-0.580
H3	0.926	1.265
H4	-0.897	-1.086

	C1	N2	H3	H4
C1		1.2262	1.1156	1.9495
N2	1.2262		2.0650	1.0276
H3	1.1156	2.0650		2.9745
H4	1.9495	1.0276	2.9745