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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	-16.375427
Energy at 298.15K	-16.376619
HF Energy	-16.193551
Nuclear repulsion energy	15.628774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3446	135.66
2	A'	2932	2861	1469.70
3	A'	2511	2451	164.90
4	A'	976	952	64.64
5	A'	606	591	616.10
6	A"	938	915	55.58

Atom	x (Å)	y (Å)
C1	0.095	0.649
N2	0.095	-0.563
H3	-0.716	1.426
H4	-0.524	-1.374

	C1	N2	H3	H4
C1		1.2121	1.1243	2.1152
N2	1.2121		2.1490	1.0200
H3	1.1243	2.1490		2.8066
H4	2.1152	1.0200	2.8066

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/CEP-121G

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	-16.384908
Energy at 298.15K	-16.386214
HF Energy	-16.203366
Nuclear repulsion energy	15.636234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3496	145.91
2	A'	2960	2889	701.04
3	A'	2538	2477	673.33
4	A'	1197	1169	18.62
5	A'	745	727	766.46
6	A"	1028	1003	319.23

Atom	x (Å)	y (Å)
C1	0.010	0.656
N2	0.010	-0.568
H3	-0.917	1.274
H4	0.781	-1.236

	C1	N2	H3	H4
C1		1.2240	1.1140	2.0427
N2	1.2240		2.0619	1.0194
H3	1.1140	2.0619		3.0296
H4	2.0427	1.0194	3.0296