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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	-93.067241
Energy at 298.15K	-93.068527
HF Energy	-92.860907
Nuclear repulsion energy	28.334540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3310	3240
2	A'	2870	2810
3	A'	2414	2363
4	A'	1026	1004
5	A'	775	758
6	A"	1000	979

Atom	x (Å)	y (Å)
C1	0.101	0.637
N2	0.101	-0.570
H3	-0.667	1.439
H4	-0.651	-1.272

	C1	N2	H3	H4
C1		1.2071	1.1108	2.0521
N2	1.2071		2.1510	1.0290
H3	1.1108	2.1510		2.7112
H4	2.0521	1.0290	2.7112

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP4=FULL/3-21G

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	-93.074141
Energy at 298.15K	-93.075487
HF Energy	-92.867113
Nuclear repulsion energy	28.257060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3425	3352
2	A'	2924	2862
3	A'	2415	2364
4	A'	1218	1192
5	A'	866	848
6	A"	1039	1017

Atom	x (Å)	y (Å)
C1	0.005	0.649
N2	0.005	-0.571
H3	-0.902	1.282
H4	0.834	-1.174

	C1	N2	H3	H4
C1		1.2199	1.1072	2.0026
N2	1.2199		2.0641	1.0250
H3	1.1072	2.0641		3.0087
H4	2.0026	1.0250	3.0087