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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	-131.135658
Energy at 298.15K	-131.135256
HF Energy	-130.721088
Nuclear repulsion energy	47.647913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3191	17.50
2	A'	2328	2219	0.11
3	A'	1061	1011	30.40
4	A'	825	786	6.90
5	A'	440	419	5.01
6	A"	521	497	7.22

Atom	x (Å)	y (Å)
C1	-0.272	-1.224
C2	0.000	0.122
N3	0.189	1.248
H4	0.313	-2.122

	C1	C2	N3	H4
C1		1.3729	2.5141	1.0720
C2	1.3729		1.1415	2.2656
N3	2.5141	1.1415		3.3720
H4	1.0720	2.2656	3.3720

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/aug-cc-pVTZ

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	-131.130590
Energy at 298.15K
HF Energy	-130.720756
Nuclear repulsion energy	47.969492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3313	77.37
2	Σ	1744	1662	31.56
3	Σ	1176	1120	48.47
4	Π	505	481	0.91
4	Π	505	481	0.91
5	Π	506i	482i	50.35
5	Π	506i	482i	50.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.206
C2	0.000	0.000	0.102
N3	0.000	0.000	1.269
H4	0.000	0.000	-2.267

	C1	C2	N3	H4
C1		1.3079	2.4750	1.0612
C2	1.3079		1.1670	2.3691
N3	2.4750	1.1670		3.5361
H4	1.0612	2.3691	3.5361

	hartrees
Energy at 0K	-131.134258
Energy at 298.15K	-131.133694
HF Energy	-130.662621
Nuclear repulsion energy	46.722266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2950	6.06
2	A'	2216	2112	9.81
3	A'	1067	1016	75.49
4	A'	980	934	0.58
5	A'	419	400	17.36
6	A"	325	309	14.01

Atom	x (Å)	y (Å)
C1	0.069	-1.298
C2	0.000	0.098
N3	-0.220	1.258
H4	1.123	-1.604

	C1	C2	N3	H4
C1		1.3976	2.5720	1.0970
C2	1.3976		1.1805	2.0391
N3	2.5720	1.1805		3.1612
H4	1.0970	2.0391	3.1612

Number	Element	Mulliken
1	C	-0.783
2	C	0.754
3	N	-0.539
4	H	0.568

	x	y	z	Total
	0.000	0.000	-3.799	3.799
CHELPG
AIM
ESP

<r²>	35.858
(<r²>)^1/2	5.988

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/aug-cc-pVTZ

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)