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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	-131.364178
Energy at 298.15K	-131.359469
HF Energy	-131.429250
Nuclear repulsion energy	47.449930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3300	49.25
2	A'	1777	1715	36.34
3	A'	1258	1214	5.60
4	A'	460	444	5.81
5	A'	321	309	46.38
6	A"	461	445	1.58

Atom	x (Å)	y (Å)
C1	0.084	-1.211
C2	0.000	0.082
N3	-0.151	1.277
H4	0.553	-2.169

	C1	C2	N3	H4
C1		1.2953	2.4989	1.0671
C2	1.2953		1.2047	2.3179
N3	2.4989	1.2047		3.5174
H4	1.0671	2.3179	3.5174

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: G4

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	-131.363886
Energy at 298.15K	-131.360048
HF Energy	-131.429012
Nuclear repulsion energy	47.486630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3467	3346	72.26
2	Σ	1744	1683	38.03
3	Σ	1283	1238	3.76
4	Π	462	446	0.68
4	Π	462	446	0.68
5	Π	232i	224i	46.89
5	Π	232i	224i	46.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.079
N3	0.000	0.000	1.289
H4	0.000	0.000	-2.268

	C1	C2	N3	H4
C1		1.2835	2.4942	1.0634
C2	1.2835		1.2108	2.3469
N3	2.4942	1.2108		3.5576
H4	1.0634	2.3469	3.5576

	hartrees
Energy at 0K	-131.346500
Energy at 298.15K	-131.342008
HF Energy	-131.404256
Nuclear repulsion energy	47.065841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	2961	8.20
2	A'	2100	2027	21.16
3	A'	1094	1056	39.34
4	A'	942	909	42.13
5	A'	467	451	23.10
6	A"	335	323	12.56

Atom	x (Å)	y (Å)
C1	0.048	-1.280
C2	0.000	0.091
N3	-0.197	1.254
H4	1.088	-1.643

	C1	C2	N3	H4
C1		1.3718	2.5458	1.1011
C2	1.3718		1.1796	2.0473
N3	2.5458	1.1796		3.1694
H4	1.1011	2.0473	3.1694

Number	Element	Mulliken
1	C	-0.185
2	C	0.271
3	N	-0.324
4	H	0.237

	x	y	z	Total
	0.000	0.000	-3.227	3.227
CHELPG
AIM
ESP

<r²>	35.702
(<r²>)^1/2	5.975

Number	Element	Mulliken
1	C	-0.240
2	C	0.317
3	N	-0.268
4	H	0.190

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: G4

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)