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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	-131.432662
Energy at 298.15K	-131.432008
HF Energy	-131.432662
Nuclear repulsion energy	47.106299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3251	29.19
2	A'	1819	1744	33.59
3	A'	1220	1170	7.66
4	A'	514	493	36.48
5	A'	399	383	10.35
6	A"	441	423	1.46

Atom	x (Å)	y (Å)
C1	0.105	-1.226
C2	0.000	0.087
N3	-0.193	1.277
H4	0.719	-2.105

	C1	C2	N3	H4
C1		1.3171	2.5209	1.0723
C2	1.3171		1.2058	2.3073
N3	2.5209	1.2058		3.5034
H4	1.0723	2.3073	3.5034

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/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	-131.431696
Energy at 298.15K
HF Energy	-131.431696
Nuclear repulsion energy	47.176476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3462	3319	66.40
2	Σ	1747	1675	36.92
3	Σ	1266	1214	5.15
4	Π	446	427	0.54
4	Π	446	427	0.54
5	Π	330i	317i	50.75
5	Π	330i	317i	50.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.215
C2	0.000	0.000	0.082
N3	0.000	0.000	1.297
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2968	2.5123	1.0668
C2	1.2968		1.2155	2.3637
N3	2.5123	1.2155		3.5791
H4	1.0668	2.3637	3.5791

	hartrees
Energy at 0K	-131.401126
Energy at 298.15K	-131.400546
HF Energy	-131.401126
Nuclear repulsion energy	46.777841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	2938	16.46
2	A'	2081	1995	18.58
3	A'	1093	1048	37.67
4	A'	935	897	48.50
5	A'	439	421	22.37
6	A"	309	296	8.35

Atom	x (Å)	y (Å)
C1	0.219	-1.268
C2	0.000	0.092
N3	-0.373	1.222
H4	1.296	-1.499

	C1	C2	N3	H4
C1		1.3779	2.5596	1.1017
C2	1.3779		1.1898	2.0524
N3	2.5596	1.1898		3.1923
H4	1.1017	2.0524	3.1923

Number	Element	Mulliken
1	C	-0.046
2	C	0.301
3	N	-0.492
4	H	0.237

	x	y	z	Total
	0.000	0.000	-3.285	3.285
CHELPG
AIM
ESP

<r²>	36.052
(<r²>)^1/2	6.004

Number	Element	Mulliken
1	C	-0.086
2	C	0.331
3	N	-0.416
4	H	0.171

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/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)