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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	-93.692548
Energy at 298.15K	-93.693788
HF Energy	-93.410384
Nuclear repulsion energy	28.346448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3308	31.35
2	A'	3033	2909	340.41
3	A'	2429	2329	488.75
4	A'	1000	959	98.28
5	A'	721	692	286.38
6	A"	887	851	4.70

Atom	x (Å)	y (Å)
C1	0.109	0.632
N2	0.109	-0.579
H3	-0.678	1.417
H4	-0.740	-1.156

	C1	N2	H3	H4
C1		1.2114	1.1114	1.9801
N2	1.2114		2.1457	1.0270
H3	1.1114	2.1457		2.5742
H4	1.9801	1.0270	2.5742

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/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	-93.701563
Energy at 298.15K	-93.702866
HF Energy	-93.416217
Nuclear repulsion energy	28.275474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3406	81.71
2	A'	3075	2949	239.85
3	A'	2457	2356	560.45
4	A'	1169	1121	9.25
5	A'	798	765	445.15
6	A"	937	899	178.26

Atom	x (Å)	y (Å)
C1	-0.004	0.647
N2	-0.004	-0.575
H3	0.916	1.268
H4	-0.865	-1.125

	C1	N2	H3	H4
C1		1.2210	1.1097	1.9697
N2	1.2210		2.0589	1.0222
H3	1.1097	2.0589		2.9826
H4	1.9697	1.0222	2.9826