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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	-131.389262
Energy at 298.15K	-131.388547
HF Energy	-131.389262
Nuclear repulsion energy	46.876677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3303	35.79
2	A'	1784	1771	20.38
3	A'	1223	1214	2.95
4	A'	458	455	26.08
5	A'	383	380	30.61
6	A"	440	437	2.00

Atom	x (Å)	y (Å)
C1	0.089	-1.227
C2	0.000	0.081
N3	-0.167	1.290
H4	0.636	-2.155

	C1	C2	N3	H4
C1		1.3115	2.5306	1.0770
C2	1.3115		1.2207	2.3248
N3	2.5306	1.2207		3.5377
H4	1.0770	2.3248	3.5377

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/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	-131.388724
Energy at 298.15K
HF Energy	-131.388724
Nuclear repulsion energy	46.923536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3388	3362	66.30
2	Σ	1758	1744	20.37
3	Σ	1249	1239	2.25
4	Π	443	439	1.00
4	Π	443	439	1.00
5	Π	290i	288i	47.12
5	Π	290i	288i	47.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.220
C2	0.000	0.000	0.078
N3	0.000	0.000	1.305
H4	0.000	0.000	-2.292

	C1	C2	N3	H4
C1		1.2979	2.5250	1.0720
C2	1.2979		1.2271	2.3699
N3	2.5250	1.2271		3.5970
H4	1.0720	2.3699	3.5970

	hartrees
Energy at 0K	-131.366972
Energy at 298.15K	-131.366377
HF Energy	-131.366972
Nuclear repulsion energy	46.513008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2981	2958	16.77
2	A'	2009	1994	14.09
3	A'	1081	1073	23.68
4	A'	899	892	56.92
5	A'	431	427	19.22
6	A"	311	309	7.82

Atom	x (Å)	y (Å)
C1	0.303	-1.254
C2	0.000	0.091
N3	-0.460	1.201
H4	1.398	-1.430

	C1	C2	N3	H4
C1		1.3780	2.5705	1.1092
C2	1.3780		1.2019	2.0660
N3	2.5705	1.2019		3.2213
H4	1.1092	2.0660	3.2213

Number	Element	Mulliken
1	C	-0.016
2	C	0.324
3	N	-0.474
4	H	0.166

	x	y	z	Total
	0.000	0.000	-3.159	3.159
CHELPG
AIM
ESP

<r²>	36.344
(<r²>)^1/2	6.029

Number	Element	Mulliken
1	C	-0.090
2	C	0.340
3	N	-0.394
4	H	0.144

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/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)