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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	-93.741979
Energy at 298.15K	-93.743228
HF Energy	-93.418415
Nuclear repulsion energy	28.575047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3293	15.42
2	A'	3046	2890	307.80
3	A'	2444	2318	384.89
4	A'	1025	972	99.81
5	A'	711	675	306.36
6	A"	929	882	6.83

Atom	x (Å)	y (Å)
C1	0.108	0.627
N2	0.108	-0.575
H3	-0.667	1.410
H4	-0.737	-1.148

	C1	N2	H3	H4
C1		1.2011	1.1018	1.9654
N2	1.2011		2.1305	1.0209
H3	1.1018	2.1305		2.5592
H4	1.9654	1.0209	2.5592

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: MP2=FULL/6-311G**

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	-93.750993
Energy at 298.15K	-93.752308
HF Energy	-93.424455
Nuclear repulsion energy	28.489455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3396	60.77
2	A'	3080	2922	216.69
3	A'	2475	2348	454.84
4	A'	1201	1140	5.70
5	A'	807	765	454.46
6	A"	968	918	192.23

Atom	x (Å)	y (Å)
C1	-0.003	0.641
N2	-0.003	-0.571
H3	0.907	1.258
H4	-0.865	-1.110

	C1	N2	H3	H4
C1		1.2119	1.1002	1.9514
N2	1.2119		2.0434	1.0161
H3	1.1002	2.0434		2.9579
H4	1.9514	1.0161	2.9579