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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	-93.722539
Energy at 298.15K	-93.723840
HF Energy	-93.411745
Nuclear repulsion energy	27.889295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3354	0.85
2	A'	3026	3026	42.67
3	A'	1802	1802	29.68
4	A'	1054	1054	132.15
5	A'	877	877	88.34
6	A"	895	895	2.78

Atom	x (Å)	y (Å)
C1	0.114	0.644
N2	0.114	-0.599
H3	-0.683	1.414
H4	-0.795	-1.087

	C1	N2	H3	H4
C1		1.2428	1.1074	1.9548
N2	1.2428		2.1642	1.0315
H3	1.1074	2.1642		2.5028
H4	1.9548	1.0315	2.5028

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD=FULL/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	-93.730642
Energy at 298.15K	-93.731990
HF Energy	-93.417186
Nuclear repulsion energy	27.841983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3467	7.52
2	A'	3074	3074	22.21
3	A'	1770	1770	31.70
4	A'	1208	1208	13.66
5	A'	919	919	209.77
6	A"	980	980	97.97

Atom	x (Å)	y (Å)
C1	0.001	0.655
N2	0.001	-0.595
H3	0.907	1.289
H4	-0.917	-1.054

	C1	N2	H3	H4
C1		1.2505	1.1055	1.9402
N2	1.2505		2.0905	1.0262
H3	1.1055	2.0905		2.9690
H4	1.9402	1.0262	2.9690