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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ
2	1	yes	CS	¹A^'

	hartrees
Energy at 0K	-131.124415
Energy at 298.15K	-131.123789
HF Energy	-130.720504
Nuclear repulsion energy	47.090581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3352	3228
2	A'	1833	1766
3	A'	1151	1109
4	A'	642	618
5	A'	379	365
6	A"	404	390

Atom	x (Å)	y (Å)
C1	0.106	-1.236
C2	0.000	0.093
N3	-0.207	1.271
H4	0.816	-2.040

	C1	C2	N3	H4
C1		1.3336	2.5263	1.0732
C2	1.3336		1.1955	2.2844
N3	2.5263	1.1955		3.4655
H4	1.0732	2.2844	3.4655

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/TZVP

States and conformations

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

	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	-131.121663
Energy at 298.15K
HF Energy	-130.718531
Nuclear repulsion energy	47.228214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3449	3322
2	Σ	1677	1615
3	Σ	1234	1188
4	Π	394	379
4	Π	394	379
5	Π	569i	548i
5	Π	569i	548i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.215
C2	0.000	0.000	0.084
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.280

	C1	C2	N3	H4
C1		1.2994	2.5103	1.0650
C2	1.2994		1.2109	2.3644
N3	2.5103	1.2109		3.5753
H4	1.0650	2.3644	3.5753

	hartrees
Energy at 0K	-131.101936
Energy at 298.15K	-131.101307
HF Energy	-130.655519
Nuclear repulsion energy	46.676231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3057	2944
2	A'	2060	1984
3	A'	1047	1009
4	A'	974	938
5	A'	399	385
6	A"	292	281

Atom	x (Å)	y (Å)
C1	0.219	-1.282
C2	0.000	0.099
N3	-0.374	1.221
H4	1.306	-1.456

	C1	C2	N3	H4
C1		1.3982	2.5721	1.1016
C2	1.3982		1.1826	2.0316
N3	2.5721	1.1826		3.1614
H4	1.1016	2.0316	3.1614

Number	Element	Mulliken
1	C	-0.195
2	C	0.018
3	N	-0.060
4	H	0.237

<r²>	36.426
(<r²>)^1/2	6.035

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/TZVP

States and conformations

State 1 (3A") , Conformer 1 (CS)

State 1 (3Σ) , Conformer 2 (C*V)

State 2 (1A') , Conformer 1 (CS)

State 2 () , Conformer 2 ()

State 1 (³A^") , Conformer 1 (CS)

State 1 (³Σ) , Conformer 2 (C*V)

State 2 (¹A^') , Conformer 1 (CS)