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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	-130.645062
Energy at 298.15K	-130.644281
HF Energy	-130.645062
Nuclear repulsion energy	46.471328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3180	17.96
2	A'	1620	1458	80.26
3	A'	1164	1048	1.33
4	A'	457	411	29.11
5	A'	376	338	3.06
6	A"	393	354	1.16

Atom	x (Å)	y (Å)
C1	0.360	-1.187
C2	0.000	0.077
N3	-0.466	1.230
H4	1.102	-1.948

	C1	C2	N3	H4
C1		1.3142	2.5546	1.0629
C2	1.3142		1.2440	2.3052
N3	2.5546	1.2440		3.5439
H4	1.0629	2.3052	3.5439

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/LANL2DZ

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	-130.644385
Energy at 298.15K
HF Energy	-130.644385
Nuclear repulsion energy	46.546677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3587	3228	41.43
2	Σ	1602	1442	68.27
3	Σ	1177	1059	4.35
4	Π	394	355	1.75
4	Π	394	355	1.75
5	Π	301i	271i	51.52
5	Π	301i	271i	51.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.227
C2	0.000	0.000	0.066
N3	0.000	0.000	1.321
H4	0.000	0.000	-2.284

	C1	C2	N3	H4
C1		1.2924	2.5478	1.0579
C2	1.2924		1.2555	2.3503
N3	2.5478	1.2555		3.6057
H4	1.0579	2.3503	3.6057

	hartrees
Energy at 0K	-130.566878
Energy at 298.15K	-130.566450
HF Energy	-130.566878
Nuclear repulsion energy	46.763213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	2925	17.50
2	A'	2245	2020	23.64
3	A'	1123	1011	112.84
4	A'	979	881	3.88
5	A'	484	436	30.19
6	A"	406	365	7.93

Atom	x (Å)	y (Å)
C1	-0.152	-1.295
C2	0.000	0.109
N3	0.015	1.276
H4	0.809	-1.814

	C1	C2	N3	H4
C1		1.4115	2.5754	1.0925
C2	1.4115		1.1668	2.0863
N3	2.5754	1.1668		3.1902
H4	1.0925	2.0863	3.1902

Number	Element	Mulliken
1	C	-0.270
2	C	0.056
3	N	-0.073
4	H	0.287

	x	y	z	Total
	0.000	0.000	-3.178	3.178
CHELPG
AIM
ESP

<r²>	37.288
(<r²>)^1/2	6.106

Number	Element	Mulliken
1	C	-0.042
2	C	-0.104
3	N	-0.020
4	H	0.166

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: HF/LANL2DZ

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)