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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	-131.062664
Energy at 298.15K	-131.062053
HF Energy	-130.680098
Nuclear repulsion energy	46.775768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3352	3215
2	A'	1838	1763
3	A'	1160	1113
4	A'	659	632
5	A'	387	371
6	A"	416	399

Atom	x (Å)	y (Å)
C1	0.075	-1.246
C2	0.000	0.092
N3	-0.175	1.285
H4	0.775	-2.067

	C1	C2	N3	H4
C1		1.3403	2.5435	1.0785
C2	1.3403		1.2057	2.2936
N3	2.5435	1.2057		3.4837
H4	1.0785	2.2936	3.4837

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/6-31G*

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	-131.059706
Energy at 298.15K
HF Energy	-130.677733
Nuclear repulsion energy	46.921621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3438	3298
2	Σ	1686	1617
3	Σ	1243	1192
4	Π	416	399
4	Π	416	399
5	Π	528i	507i
5	Π	528i	507i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.083
N3	0.000	0.000	1.304
H4	0.000	0.000	-2.294

	C1	C2	N3	H4
C1		1.3053	2.5265	1.0713
C2	1.3053		1.2212	2.3766
N3	2.5265	1.2212		3.5978
H4	1.0713	2.3766	3.5978

	hartrees
Energy at 0K	-131.038043
Energy at 298.15K	-131.037396
HF Energy	-130.613194
Nuclear repulsion energy	46.380223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3043	2919
2	A'	2062	1978
3	A'	1056	1013
4	A'	969	930
5	A'	395	379
6	A"	290	278

Atom	x (Å)	y (Å)
C1	0.224	-1.286
C2	0.000	0.098
N3	-0.380	1.229
H4	1.314	-1.478

	C1	C2	N3	H4
C1		1.4024	2.5869	1.1061
C2	1.4024		1.1931	2.0521
N3	2.5869	1.1931		3.1937
H4	1.1061	2.0521	3.1937

Number	Element	Mulliken
1	C	-0.143
2	C	0.230
3	N	-0.411
4	H	0.324

<r²>	36.559
(<r²>)^1/2	6.046

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: QCISD(T)/6-31G*

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)