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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	-130.195864
Energy at 298.15K	-130.195489
HF Energy	-129.953519
Nuclear repulsion energy	47.143749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3309	3209
2	A'	1966	1907
3	A'	1111	1077
4	A'	757	734
5	A'	473	459
6	A"	553	536

Atom	x (Å)	y (Å)
C1	-0.218	-1.233
C2	0.000	0.105
N3	0.135	1.273
H4	0.360	-2.144

	C1	C2	N3	H4
C1		1.3563	2.5316	1.0788
C2	1.3563		1.1760	2.2780
N3	2.5316	1.1760		3.4249
H4	1.0788	2.2780	3.4249

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/3-21G

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	-130.192867
Energy at 298.15K
HF Energy	-129.955858
Nuclear repulsion energy	47.315056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3417	3314
2	Σ	1556	1509
3	Σ	1253	1215
4	Π	561	544
4	Π	561	544
5	Π	315i	305i
5	Π	315i	305i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.213
C2	0.000	0.000	0.086
N3	0.000	0.000	1.292
H4	0.000	0.000	-2.282

	C1	C2	N3	H4
C1		1.2997	2.5050	1.0691
C2	1.2997		1.2053	2.3688
N3	2.5050	1.2053		3.5741
H4	1.0691	2.3688	3.5741

	hartrees
Energy at 0K	-130.174151
Energy at 298.15K	-130.173664
HF Energy	-129.875624
Nuclear repulsion energy	46.076951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2934	2845
2	A'	2044	1983
3	A'	1078	1046
4	A'	881	855
5	A'	429	416
6	A"	415	403

Atom	x (Å)	y (Å)
C1	0.097	-1.310
C2	0.000	0.098
N3	-0.249	1.272
H4	1.162	-1.635

	C1	C2	N3	H4
C1		1.4112	2.6045	1.1140
C2	1.4112		1.1997	2.0870
N3	2.6045	1.1997		3.2314
H4	1.1140	2.0870	3.2314

Number	Element	Mulliken
1	C	0.008
2	C	0.106
3	N	-0.479
4	H	0.365

<r²>	36.346
(<r²>)^1/2	6.029

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/3-21G

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)