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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	-93.729456
Energy at 298.15K	-93.730716
HF Energy	-93.411067
Nuclear repulsion energy	28.199911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3384	3300
2	A'	2976	2902
3	A'	2296	2239
4	A'	1005	980
5	A'	771	752
6	A"	888	866

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.585
H3	-0.679	1.419
H4	-0.764	-1.130

	C1	N2	H3	H4
C1		1.2201	1.1138	1.9693
N2	1.2201		2.1550	1.0304
H3	1.1138	2.1550		2.5505
H4	1.9693	1.0304	2.5505

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP4=FULL/aug-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	-93.738442
Energy at 298.15K	-93.739756
HF Energy	-93.416672
Nuclear repulsion energy	28.142734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3498	3411
2	A'	3020	2945
3	A'	2335	2277
4	A'	1175	1146
5	A'	824	803
6	A"	945	921

Atom	x (Å)	y (Å)
C1	-0.003	0.649
N2	-0.003	-0.580
H3	0.918	1.273
H4	-0.884	-1.104

	C1	N2	H3	H4
C1		1.2287	1.1125	1.9613
N2	1.2287		2.0691	1.0250
H3	1.1125	2.0691		2.9824
H4	1.9613	1.0250	2.9824