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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	-131.091096
Energy at 298.15K	-131.090476
HF Energy	-130.686074
Nuclear repulsion energy	46.814277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3385	3385
2	A'	1831	1831
3	A'	1161	1161
4	A'	658	658
5	A'	382	382
6	A"	403	403

Atom	x (Å)	y (Å)
C1	0.101	-1.244
C2	0.000	0.091
N3	-0.202	1.280
H4	0.813	-2.046

	C1	C2	N3	H4
C1		1.3389	2.5421	1.0728
C2	1.3389		1.2060	2.2867
N3	2.5421	1.2060		3.4777
H4	1.0728	2.2867	3.4777

All results from a given calculation for HCCN (cyanomethylene)

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

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	-131.088182
Energy at 298.15K
HF Energy	-130.683854
Nuclear repulsion energy	46.949262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3465	3465
2	Σ	1682	1682
3	Σ	1241	1241
4	Π	406	406
4	Π	406	406
5	Π	526i	526i
5	Π	526i	526i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.082
N3	0.000	0.000	1.304
H4	0.000	0.000	-2.288

	C1	C2	N3	H4
C1		1.3047	2.5260	1.0660
C2	1.3047		1.2213	2.3707
N3	2.5260	1.2213		3.5919
H4	1.0660	2.3707	3.5919

	hartrees
Energy at 0K	-131.068268
Energy at 298.15K	-131.067621
HF Energy	-130.620594
Nuclear repulsion energy	46.432647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3097	3097
2	A'	2058	2058
3	A'	1053	1053
4	A'	979	979
5	A'	392	392
6	A"	285	285

Atom	x (Å)	y (Å)
C1	0.285	-1.274
C2	0.000	0.099
N3	-0.441	1.207
H4	1.376	-1.404

	C1	C2	N3	H4
C1		1.4020	2.5849	1.0989
C2	1.4020		1.1926	2.0377
N3	2.5849	1.1926		3.1810
H4	1.0989	2.0377	3.1810

Number	Element	Mulliken
1	C	0.261
2	C	-0.219
3	N	-0.344
4	H	0.303

<r²>	36.769
(<r²>)^1/2	6.064

All results from a given calculation for HCCN (cyanomethylene)

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

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)