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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	-131.423804
Energy at 298.15K	-131.423054
HF Energy	-131.423804
Nuclear repulsion energy	47.131868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3304	31.60
2	A'	1766	1762	21.01
3	A'	1216	1213	3.19
4	A'	451	450	11.76
5	A'	352	351	47.30
6	A"	443	442	1.37

Atom	x (Å)	y (Å)
C1	0.058	-1.221
C2	0.000	0.082
N3	-0.129	1.288
H4	0.551	-2.176

	C1	C2	N3	H4
C1		1.3045	2.5161	1.0748
C2	1.3045		1.2128	2.3246
N3	2.5161	1.2128		3.5303
H4	1.0748	2.3246	3.5303

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/6-311G*

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	-131.423455
Energy at 298.15K
HF Energy	-131.423455
Nuclear repulsion energy	47.177227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3365	3357	55.05
2	Σ	1742	1737	20.14
3	Σ	1239	1236	2.57
4	Π	445	443	0.56
4	Π	445	443	0.56
5	Π	248i	248i	52.52
5	Π	248i	248i	52.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.079
N3	0.000	0.000	1.298
H4	0.000	0.000	-2.284

	C1	C2	N3	H4
C1		1.2924	2.5108	1.0706
C2	1.2924		1.2184	2.3630
N3	2.5108	1.2184		3.5814
H4	1.0706	2.3630	3.5814

	hartrees
Energy at 0K	-131.402445
Energy at 298.15K	-131.401873
HF Energy	-131.402445
Nuclear repulsion energy	46.750611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2979	2972	15.52
2	A'	2001	1996	15.96
3	A'	1076	1073	27.41
4	A'	913	911	57.67
5	A'	451	449	20.96
6	A"	312	311	8.05

Atom	x (Å)	y (Å)
C1	0.243	-1.260
C2	0.000	0.091
N3	-0.398	1.216
H4	1.325	-1.493

	C1	C2	N3	H4
C1		1.3730	2.5579	1.1066
C2	1.3730		1.1932	2.0652
N3	2.5579	1.1932		3.2105
H4	1.1066	2.0652	3.2105

Number	Element	Mulliken
1	C	-0.080
2	C	-0.007
3	N	-0.179
4	H	0.266

	x	y	z	Total
	0.000	0.000	-3.169	3.169
CHELPG
AIM
ESP

<r²>	36.319
(<r²>)^1/2	6.027

Number	Element	Mulliken
1	C	-0.152
2	C	0.080
3	N	-0.161
4	H	0.232

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: BLYP/6-311G*

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)