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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	-93.533659
Energy at 298.15K	-93.534844
HF Energy	-93.353276
Nuclear repulsion energy	28.241228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3512	239.27
2	A'	3040	2935	1404.67
3	A'	2600	2510	226.01
4	A'	999	965	59.10
5	A'	596	575	596.90
6	A"	960	927	57.58

Atom	x (Å)	y (Å)
C1	0.093	0.650
N2	0.093	-0.561
H3	-0.717	1.422
H4	-0.494	-1.392

	C1	N2	H3	H4
C1		1.2110	1.1196	2.1245
N2	1.2110		2.1427	1.0172
H3	1.1196	2.1427		2.8233
H4	2.1245	1.0172	2.8233

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/SDD

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	-93.542503
Energy at 298.15K	-93.543808
HF Energy	-93.363281
Nuclear repulsion energy	28.192531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3528	190.13
2	A'	3036	2931	676.81
3	A'	2603	2513	713.22
4	A'	1189	1148	13.57
5	A'	760	733	705.77
6	A"	1037	1001	302.80

Atom	x (Å)	y (Å)
C1	0.011	0.655
N2	0.011	-0.567
H3	-0.905	1.286
H4	0.766	-1.250

	C1	N2	H3	H4
C1		1.2222	1.1120	2.0497
N2	1.2222		2.0666	1.0188
H3	1.1120	2.0666		3.0372
H4	2.0497	1.0188	3.0372