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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	-131.158755
Energy at 298.15K	-131.158306
HF Energy	-130.708733
Nuclear repulsion energy	47.350227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3343	3214
2	A'	2057	1977
3	A'	1106	1063
4	A'	732	703
5	A'	434	417
6	A"	506	486

Atom	x (Å)	y (Å)
C1	-0.145	-1.240
C2	0.000	0.110
N3	0.057	1.273
H4	0.470	-2.125

	C1	C2	N3	H4
C1		1.3579	2.5213	1.0772
C2	1.3579		1.1645	2.2836
N3	2.5213	1.1645		3.4229
H4	1.0772	2.2836	3.4229

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4=FULL/6-311G**

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	-131.155708
Energy at 298.15K
HF Energy	-130.707597
Nuclear repulsion energy	47.575894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3469	3335
2	Σ	1647	1584
3	Σ	1231	1183
4	Π	500	481
4	Π	500	481
5	Π	407i	391i
5	Π	407i	391i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.210
C2	0.000	0.000	0.093
N3	0.000	0.000	1.283
H4	0.000	0.000	-2.277

	C1	C2	N3	H4
C1		1.3034	2.4928	1.0667
C2	1.3034		1.1894	2.3701
N3	2.4928	1.1894		3.5595
H4	1.0667	2.3701	3.5595

	hartrees
Energy at 0K	-131.151606
Energy at 298.15K	-131.151038
HF Energy	-130.644659
Nuclear repulsion energy	46.409628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3044	2927
2	A'	2077	1997
3	A'	1052	1011
4	A'	972	934
5	A'	415	399
6	A"	331	318

Atom	x (Å)	y (Å)
C1	0.104	-1.305
C2	0.000	0.096
N3	-0.258	1.259
H4	1.182	-1.559

	C1	C2	N3	H4
C1		1.4053	2.5891	1.1068
C2	1.4053		1.1906	2.0339
N3	2.5891	1.1906		3.1643
H4	1.1068	2.0339	3.1643

Number	Element	Mulliken
1	C	0.042
2	C	0.065
3	N	-0.288
4	H	0.181

<r²>	36.033
(<r²>)^1/2	6.003

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4=FULL/6-311G**

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)