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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	-93.672106
Energy at 298.15K	-93.673408
HF Energy	-93.391328
Nuclear repulsion energy	28.460417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3214	3.85
2	A'	3069	2879	164.73
3	A'	2325	2181	287.22
4	A'	1081	1014	118.97
5	A'	828	777	214.12
6	A"	974	914	8.04

Atom	x (Å)	y (Å)
C1	0.110	0.622
N2	0.110	-0.577
H3	-0.663	1.406
H4	-0.772	-1.095

	C1	N2	H3	H4
C1		1.1990	1.1016	1.9309
N2	1.1990		2.1286	1.0238
H3	1.1016	2.1286		2.5035
H4	1.9309	1.0238	2.5035

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP3=FULL/6-31G*

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	-93.680896
Energy at 298.15K	-93.682239
HF Energy	-93.397459
Nuclear repulsion energy	28.413275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3326	24.63
2	A'	3109	2917	124.80
3	A'	2370	2224	370.53
4	A'	1240	1164	12.10
5	A'	883	829	365.40
6	A"	1005	943	171.49

Atom	x (Å)	y (Å)
C1	-0.001	0.633
N2	-0.001	-0.571
H3	0.904	1.256
H4	-0.894	-1.062

	C1	N2	H3	H4
C1		1.2041	1.0980	1.9167
N2	1.2041		2.0385	1.0198
H3	1.0980	2.0385		2.9338
H4	1.9167	1.0198	2.9338