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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	-131.207197
Energy at 298.15K	-131.206544
HF Energy	-131.125558
Nuclear repulsion energy	46.890632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3401	20.74
2	A'	1797	1797	15.68
3	A'	1186	1186	11.33
4	A'	564	564	30.64
5	A'	387	387	8.89
6	A"	421	421	0.90

Atom	x (Å)	y (Å)
C1	0.060	-1.239
C2	0.000	0.089
N3	-0.148	1.288
H4	0.682	-2.113

	C1	C2	N3	H4
C1		1.3293	2.5354	1.0725
C2	1.3293		1.2081	2.3046
N3	2.5354	1.2081		3.5002
H4	1.0725	2.3046	3.5002

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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	-131.205914
Energy at 298.15K
HF Energy	-131.125831
Nuclear repulsion energy	46.980678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3476	58.71
2	Σ	1617	1617	27.71
3	Σ	1261	1261	6.68
4	Π	406	406	0.12
4	Π	406	406	0.12
5	Π	373i	373i	60.31
5	Π	373i	373i	60.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.219
C2	0.000	0.000	0.079
N3	0.000	0.000	1.304
H4	0.000	0.000	-2.286

	C1	C2	N3	H4
C1		1.2986	2.5231	1.0664
C2	1.2986		1.2246	2.3649
N3	2.5231	1.2246		3.5895
H4	1.0664	2.3649	3.5895

	hartrees
Energy at 0K	-131.177742
Energy at 298.15K	-131.177144
HF Energy	-131.078237
Nuclear repulsion energy	46.353514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3082	18.46
2	A'	2030	2030	17.21
3	A'	1086	1086	45.73
4	A'	879	879	62.25
5	A'	404	404	18.34
6	A"	334	334	2.42

Atom	x (Å)	y (Å)
C1	0.402	-1.227
C2	0.000	0.098
N3	-0.558	1.165
H4	1.494	-1.379

	C1	C2	N3	H4
C1		1.3847	2.5780	1.1026
C2	1.3847		1.2046	2.1009
N3	2.5780	1.2046		3.2689
H4	1.1026	2.1009	3.2689

Number	Element	Mulliken
1	C	-0.019
2	C	-0.056
3	N	-0.215
4	H	0.289

	x	y	z	Total
	0.000	0.000	-3.438	3.438
CHELPG
AIM
ESP

<r²>	36.558
(<r²>)^1/2	6.046

Number	Element	Mulliken
1	C	0.017
2	C	0.025
3	N	-0.209
4	H	0.167

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP/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)