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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	-93.813498
Energy at 298.15K	-93.814812
HF Energy	-93.432036
Nuclear repulsion energy	28.318708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3231	2.28
2	A'	3073	2914	38.30
3	A'	1862	1766	26.47
4	A'	1065	1010	131.28
5	A'	879	833	112.91
6	A"	939	891	3.54

Atom	x (Å)	y (Å)
C1	0.111	0.635
N2	0.111	-0.588
H3	-0.664	1.398
H4	-0.775	-1.092

	C1	N2	H3	H4
C1		1.2228	1.0867	1.9411
N2	1.2228		2.1310	1.0191
H3	1.0867	2.1310		2.4924
H4	1.9411	1.0191	2.4924

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: CCSD=FULL/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	-93.820778
Energy at 298.15K	-93.822134
HF Energy	-93.437419
Nuclear repulsion energy	28.253406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3333	9.76
2	A'	3108	2947	20.98
3	A'	1821	1726	29.42
4	A'	1221	1157	10.24
5	A'	927	879	224.51
6	A"	1010	957	103.70

Atom	x (Å)	y (Å)
C1	0.001	0.646
N2	0.001	-0.586
H3	0.883	1.278
H4	-0.900	-1.051

	C1	N2	H3	H4
C1		1.2316	1.0854	1.9211
N2	1.2316		2.0622	1.0141
H3	1.0854	2.0622		2.9334
H4	1.9211	1.0141	2.9334