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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	-93.743626
Energy at 298.15K	-93.744876
HF Energy	-93.426603
Nuclear repulsion energy	28.477588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3394	3268
2	A'	3007	2896
3	A'	2328	2242
4	A'	1017	979
5	A'	725	698
6	A"	917	883

Atom	x (Å)	y (Å)
C1	0.109	0.630
N2	0.109	-0.577
H3	-0.668	1.409
H4	-0.743	-1.146

	C1	N2	H3	H4
C1		1.2067	1.1002	1.9691
N2	1.2067		2.1328	1.0240
H3	1.1002	2.1328		2.5564
H4	1.9691	1.0240	2.5564

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP4/TZVP

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	-93.753442
Energy at 298.15K	-93.754764
HF Energy	-93.432951
Nuclear repulsion energy	28.410058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3519	3388
2	A'	3057	2944
3	A'	2353	2266
4	A'	1206	1161
5	A'	822	791
6	A"	976	940

Atom	x (Å)	y (Å)
C1	-0.002	0.643
N2	-0.002	-0.574
H3	0.903	1.264
H4	-0.872	-1.103

	C1	N2	H3	H4
C1		1.2168	1.0977	1.9505
N2	1.2168		2.0487	1.0182
H3	1.0977	2.0487		2.9585
H4	1.9505	1.0182	2.9585