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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	-131.421176
Energy at 298.15K	-131.420490
HF Energy	-131.421176
Nuclear repulsion energy	47.232050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3262	35.17
2	A'	1801	1725	29.76
3	A'	1248	1195	6.05
4	A'	476	456	27.57
5	A'	390	374	27.13
6	A"	452	433	2.18

Atom	x (Å)	y (Å)
C1	0.082	-1.221
C2	0.000	0.084
N3	-0.162	1.280
H4	0.640	-2.136

	C1	C2	N3	H4
C1		1.3075	2.5123	1.0718
C2	1.3075		1.2064	2.3103
N3	2.5123	1.2064		3.5082
H4	1.0718	2.3103	3.5082

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYPultrafine/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	-131.420571
Energy at 298.15K
HF Energy	-131.420571
Nuclear repulsion energy	47.286550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3464	3318	65.91
2	Σ	1747	1674	32.21
3	Σ	1286	1232	4.01
4	Π	454	435	1.00
4	Π	454	435	1.00
5	Π	290i	278i	50.72
5	Π	290i	278i	50.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.080
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.278

	C1	C2	N3	H4
C1		1.2903	2.5054	1.0670
C2	1.2903		1.2151	2.3572
N3	2.5054	1.2151		3.5723
H4	1.0670	2.3572	3.5723

	hartrees
Energy at 0K	-131.395174
Energy at 298.15K	-131.394614
HF Energy	-131.395174
Nuclear repulsion energy	46.894931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	2950	14.07
2	A'	2105	2016	17.56
3	A'	1100	1054	38.15
4	A'	939	900	48.46
5	A'	443	424	22.22
6	A"	326	312	10.02

Atom	x (Å)	y (Å)
C1	0.131	-1.278
C2	0.000	0.092
N3	-0.282	1.243
H4	1.188	-1.585

	C1	C2	N3	H4
C1		1.3761	2.5542	1.1008
C2	1.3761		1.1848	2.0553
N3	2.5542	1.1848		3.1872
H4	1.1008	2.0553	3.1872

Number	Element	Mulliken
1	C	-0.079
2	C	0.313
3	N	-0.471
4	H	0.238

	x	y	z	Total
	0.000	0.000	-3.262	3.262
CHELPG
AIM
ESP

<r²>	35.949
(<r²>)^1/2	5.996

Number	Element	Mulliken
1	C	-0.122
2	C	0.331
3	N	-0.404
4	H	0.195

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B3LYPultrafine/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)