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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	-131.226247
Energy at 298.15K	-131.225336
HF Energy	-131.226247
Nuclear repulsion energy	46.649629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3334	38.84
2	A'	1749	1724	22.13
3	A'	1225	1208	2.36
4	A'	414	408	1.54
5	A'	267	263	53.19
6	A"	415	410	0.19

Atom	x (Å)	y (Å)
C1	0.105	-1.227
C2	0.000	0.077
N3	-0.169	1.300
H4	0.555	-2.204

	C1	C2	N3	H4
C1		1.3084	2.5416	1.0763
C2	1.3084		1.2343	2.3481
N3	2.5416	1.2343		3.5782
H4	1.0763	2.3481	3.5782

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/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	-131.226142
Energy at 298.15K
HF Energy	-131.226142
Nuclear repulsion energy	46.671619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3411	3364	55.77
2	Σ	1733	1709	23.07
3	Σ	1236	1219	1.89
4	Π	413	408	0.06
4	Π	413	408	0.06
5	Π	151i	149i	57.18
5	Π	151i	149i	57.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.225
C2	0.000	0.000	0.075
N3	0.000	0.000	1.314
H4	0.000	0.000	-2.299

	C1	C2	N3	H4
C1		1.3001	2.5387	1.0738
C2	1.3001		1.2386	2.3739
N3	2.5387	1.2386		3.6125
H4	1.0738	2.3739	3.6125

	hartrees
Energy at 0K	-131.192151
Energy at 298.15K	-131.191546
HF Energy	-131.192151
Nuclear repulsion energy	46.269522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3004	2963	15.70
2	A'	1967	1940	14.09
3	A'	1109	1093	19.60
4	A'	815	804	93.63
5	A'	424	418	17.22
6	A"	326	321	1.56

Atom	x (Å)	y (Å)
C1	0.531	-1.169
C2	0.000	0.095
N3	-0.690	1.098
H4	1.641	-1.237

	C1	C2	N3	H4
C1		1.3707	2.5746	1.1118
C2	1.3707		1.2173	2.1135
N3	2.5746	1.2173		3.2992
H4	1.1118	2.1135	3.2992

Number	Element	Mulliken
1	C	0.006
2	C	-0.023
3	N	-0.250
4	H	0.267

	x	y	z	Total
	0.000	0.000	-3.289	3.289
CHELPG
AIM
ESP

<r²>	36.736
(<r²>)^1/2	6.061

Number	Element	Mulliken
1	C	-0.042
2	C	0.094
3	N	-0.234
4	H	0.183

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/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)