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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	-93.798487
Energy at 298.15K	-93.799727
HF Energy	-93.437770
Nuclear repulsion energy	28.645188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3304	30.20
2	A'	3044	2890	247.61
3	A'	2413	2291	421.33
4	A'	990	940	92.16
5	A'	724	688	312.03
6	A"	895	850	5.71

Atom	x (Å)	y (Å)
C1	0.106	0.628
N2	0.106	-0.570
H3	-0.673	1.399
H4	-0.711	-1.175

	C1	N2	H3	H4
C1		1.1983	1.0964	1.9798
N2	1.1983		2.1180	1.0167
H3	1.0964	2.1180		2.5746
H4	1.9798	1.0167	2.5746

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2/aug-cc-pVQZ

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	-93.806901
Energy at 298.15K	-93.808212
HF Energy	-93.443893
Nuclear repulsion energy	28.564374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3390	74.28
2	A'	3083	2928	146.31
3	A'	2395	2275	432.02
4	A'	1170	1111	9.41
5	A'	818	777	427.55
6	A"	945	897	163.92

Atom	x (Å)	y (Å)
C1	-0.004	0.640
N2	-0.004	-0.568
H3	0.897	1.262
H4	-0.849	-1.126

	C1	N2	H3	H4
C1		1.2086	1.0943	1.9581
N2	1.2086		2.0401	1.0128
H3	1.0943	2.0401		2.9582
H4	1.9581	1.0128	2.9582