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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	-93.802461
Energy at 298.15K	-93.803758
HF Energy	-93.431573
Nuclear repulsion energy	28.101695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3348	3176
2	A'	3006	2852
3	A'	1801	1708
4	A'	1036	982
5	A'	869	824
6	A"	899	852

Atom	x (Å)	y (Å)
C1	0.112	0.641
N2	0.112	-0.592
H3	-0.677	1.401
H4	-0.779	-1.099

	C1	N2	H3	H4
C1		1.2330	1.0960	1.9541
N2	1.2330		2.1442	1.0246
H3	1.0960	2.1442		2.5021
H4	1.9541	1.0246	2.5021

All results from a given calculation for HCNH (methyleneazane)

using model chemistry: QCISD(T)/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	-93.810356
Energy at 298.15K	-93.811703
HF Energy	-93.436666
Nuclear repulsion energy	28.015242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3461	3283
2	A'	3046	2890
3	A'	1743	1653
4	A'	1210	1148
5	A'	919	871
6	A"	981	931

Atom	x (Å)	y (Å)
C1	0.000	0.653
N2	0.000	-0.591
H3	0.902	1.273
H4	-0.908	-1.053

	C1	N2	H3	H4
C1		1.2438	1.0945	1.9325
N2	1.2438		2.0707	1.0194
H3	1.0945	2.0707		2.9474
H4	1.9325	1.0194	2.9474