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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	-21.266027
Energy at 298.15K	-21.265623
HF Energy	-21.082797
Nuclear repulsion energy	22.528049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3183	0.84
2	A'	2024	1955	9.46
3	A'	1058	1023	34.17
4	A'	891	861	1.54
5	A'	442	427	2.94
6	A"	507	490	4.39

Atom	x (Å)	y (Å)
C1	-0.298	-1.275
C2	0.000	0.130
N3	0.206	1.291
H4	0.346	-2.160

	C1	C2	N3	H4
C1		1.4363	2.6154	1.0948
C2	1.4363		1.1795	2.3160
N3	2.6154	1.1795		3.4542
H4	1.0948	2.3160	3.4542

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/CEP-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	-21.258365
Energy at 298.15K
HF Energy	-21.085438
Nuclear repulsion energy	22.557673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3413	3298	47.16
2	Σ	1440	1391	32.38
3	Σ	1196	1156	28.06
4	Π	469	453
4	Π	469	453
5	Π	557i	538i	78.37
5	Π	557i	538i	78.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.256
C2	0.000	0.000	0.102
N3	0.000	0.000	1.323
H4	0.000	0.000	-2.336

	C1	C2	N3	H4
C1		1.3588	2.5793	1.0795
C2	1.3588		1.2205	2.4384
N3	2.5793	1.2205		3.6589
H4	1.0795	2.4384	3.6589

	hartrees
Energy at 0K	-21.260238
Energy at 298.15K	-21.259590
HF Energy	-21.009542
Nuclear repulsion energy	21.888933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2993	2892	70.18
2	A'	2198	2124	11.67
3	A'	1103	1066	76.27
4	A'	890	860	21.83
5	A'	343	331	15.57
6	A"	343	331	4.07

Atom	x (Å)	y (Å)
C1	0.309	-1.341
C2	0.000	0.119
N3	-0.470	1.252
H4	1.433	-1.438

	C1	C2	N3	H4
C1		1.4919	2.7075	1.1281
C2	1.4919		1.2271	2.1160
N3	2.7075	1.2271		3.2953
H4	1.1281	2.1160	3.2953

Number	Element	Mulliken
1	C	-0.223
2	C	-0.531
3	N	0.379
4	H	0.375

	x	y	z	Total
	0.000	0.000	-3.807	3.807
CHELPG
AIM
ESP

<r²>	31.550
(<r²>)^1/2	5.617

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/CEP-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)