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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	-131.208253
Energy at 298.15K	-131.207600
HF Energy	-131.125563
Nuclear repulsion energy	46.892997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3401	20.81
2	A'	1797	1797	15.66
3	A'	1186	1186	11.32
4	A'	564	564	30.64
5	A'	387	387	8.96
6	A"	422	422	0.91

Atom	x (Å)	y (Å)
C1	0.059	-1.239
C2	0.000	0.089
N3	-0.148	1.288
H4	0.681	-2.113

	C1	C2	N3	H4
C1		1.3292	2.5353	1.0725
C2	1.3292		1.2081	2.3046
N3	2.5353	1.2081		3.5002
H4	1.0725	2.3046	3.5002

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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	-131.206975
Energy at 298.15K
HF Energy	-131.125833
Nuclear repulsion energy	46.982856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3476	58.73
2	Σ	1618	1618	27.66
3	Σ	1262	1262	6.68
4	Π	407	407	0.12
4	Π	407	407	0.12
5	Π	373i	373i	60.32
5	Π	373i	373i	60.32

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		1.2985	2.5230	1.0664
C2	1.2985		1.2245	2.3649
N3	2.5230	1.2245		3.5894
H4	1.0664	2.3649	3.5894

	hartrees
Energy at 0K	-131.178819
Energy at 298.15K	-131.178222
HF Energy	-131.078242
Nuclear repulsion energy	46.355656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3082	18.43
2	A'	2030	2030	17.20
3	A'	1086	1086	45.66
4	A'	879	879	62.35
5	A'	404	404	18.34
6	A"	334	334	2.43

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		1.3846	2.5779	1.1025
C2	1.3846		1.2046	2.1008
N3	2.5779	1.2046		3.2688
H4	1.1025	2.1008	3.2688

Number	Element	Mulliken
1	C	-0.019
2	C	-0.056
3	N	-0.214
4	H	0.289

<r²>	36.555
(<r²>)^1/2	6.046

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B2PLYP=FULL/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)