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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	-131.308360
Energy at 298.15K	-131.307577
HF Energy	-131.308360
Nuclear repulsion energy	47.220098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3303	43.19
2	A'	1785	1773	24.02
3	A'	1221	1213	3.65
4	A'	438	435	7.50
5	A'	335	333	39.49
6	A"	428	426	0.44

Atom	x (Å)	y (Å)
C1	0.086	-1.217
C2	0.000	0.084
N3	-0.156	1.282
H4	0.573	-2.174

	C1	C2	N3	H4
C1		1.3039	2.5111	1.0742
C2	1.3039		1.2084	2.3300
N3	2.5111	1.2084		3.5327
H4	1.0742	2.3300	3.5327

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/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	-131.308067
Energy at 298.15K
HF Energy	-131.308067
Nuclear repulsion energy	47.257224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3367	3345	65.85
2	Σ	1757	1746	23.00
3	Σ	1243	1235	2.69
4	Π	427	424	0.07
4	Π	427	424	0.07
5	Π	246i	244i	44.20
5	Π	246i	244i	44.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.081
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2930	2.5066	1.0708
C2	1.2930		1.2136	2.3638
N3	2.5066	1.2136		3.5774
H4	1.0708	2.3638	3.5774

	hartrees
Energy at 0K	-131.282459
Energy at 298.15K	-131.281870
HF Energy	-131.282459
Nuclear repulsion energy	46.866029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2997	2978	3.86
2	A'	2010	1997	16.04
3	A'	1090	1083	21.48
4	A'	898	892	63.09
5	A'	450	447	22.33
6	A"	293	291	9.26

Atom	x (Å)	y (Å)
C1	0.226	-1.259
C2	0.000	0.089
N3	-0.380	1.219
H4	1.303	-1.509

	C1	C2	N3	H4
C1		1.3668	2.5507	1.1055
C2	1.3668		1.1919	2.0622
N3	2.5507	1.1919		3.2055
H4	1.1055	2.0622	3.2055

Number	Element	Mulliken
1	C	-0.688
2	C	0.624
3	N	-0.446
4	H	0.509

	x	y	z	Total
	0.000	0.000	-3.240	3.240
CHELPG
AIM
ESP

<r²>	36.388
(<r²>)^1/2	6.032

Number	Element	Mulliken
1	C	-0.359
2	C	0.291
3	N	-0.231
4	H	0.299

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: PBEPBE/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)