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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	-93.791845
Energy at 298.15K	-93.793150
HF Energy	-93.433767
Nuclear repulsion energy	28.208815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3234	1.80
2	A'	3040	2906	37.43
3	A'	1836	1755	33.15
4	A'	1054	1007	133.93
5	A'	873	834	99.75
6	A"	919	879	2.99

Atom	x (Å)	y (Å)
C1	0.112	0.637
N2	0.112	-0.590
H3	-0.672	1.400
H4	-0.779	-1.093

	C1	N2	H3	H4
C1		1.2274	1.0936	1.9460
N2	1.2274		2.1390	1.0225
H3	1.0936	2.1390		2.4955
H4	1.9460	1.0225	2.4955

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD/aug-cc-pVTZ

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	-93.799546
Energy at 298.15K	-93.800896
HF Energy	-93.439248
Nuclear repulsion energy	28.158049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3338	11.94
2	A'	3083	2947	18.66
3	A'	1800	1720	35.15
4	A'	1207	1154	13.59
5	A'	920	880	218.08
6	A"	990	946	98.18

Atom	x (Å)	y (Å)
C1	0.001	0.648
N2	0.001	-0.588
H3	0.889	1.282
H4	-0.902	-1.056

	C1	N2	H3	H4
C1		1.2353	1.0916	1.9282
N2	1.2353		2.0699	1.0173
H3	1.0916	2.0699		2.9454
H4	1.9282	1.0173	2.9454