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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	-130.649110
Energy at 298.15K	-130.648156
HF Energy	-130.649110
Nuclear repulsion energy	47.401737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3333	82.03
2	A'	1857	1827	22.32
3	A'	1274	1254	3.22
4	A'	450	443	2.26
5	A'	183	180	52.11
6	A"	452	445	1.75

Atom	x (Å)	y (Å)
C1	0.035	-1.207
C2	0.000	0.080
N3	-0.071	1.288
H4	0.286	-2.252

	C1	C2	N3	H4
C1		1.2872	2.4976	1.0748
C2	1.2872		1.2107	2.3493
N3	2.4976	1.2107		3.5584
H4	1.0748	2.3493	3.5584

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/6-31G(2df,p)

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	-130.649088
Energy at 298.15K
HF Energy	-130.649088
Nuclear repulsion energy	47.414917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3401	3347	90.13
2	Σ	1853	1824	22.34
3	Σ	1279	1259	3.07
4	Π	451	444	1.26
4	Π	451	444	1.26
5	Π	133i	131i	48.62
5	Π	133i	131i	48.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.205
C2	0.000	0.000	0.079
N3	0.000	0.000	1.291
H4	0.000	0.000	-2.279

	C1	C2	N3	H4
C1		1.2845	2.4964	1.0738
C2	1.2845		1.2119	2.3582
N3	2.4964	1.2119		3.5701
H4	1.0738	2.3582	3.5701

	hartrees
Energy at 0K	-130.625196
Energy at 298.15K	-130.624634
HF Energy	-130.625196
Nuclear repulsion energy	47.072158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	2989	2.84
2	A'	2069	2036	12.45
3	A'	1140	1121	11.53
4	A'	854	841	83.05
5	A'	465	457	24.04
6	A"	314	309	12.38

Atom	x (Å)	y (Å)
C1	0.185	-1.255
C2	0.000	0.084
N3	-0.337	1.227
H4	1.250	-1.562

	C1	C2	N3	H4
C1		1.3512	2.5357	1.1081
C2	1.3512		1.1916	2.0666
N3	2.5357	1.1916		3.2087
H4	1.1081	2.0666	3.2087

Number	Element	Mulliken
1	C	-0.204
2	C	0.242
3	N	-0.301
4	H	0.264

	x	y	z	Total
	0.000	0.000	-3.238	3.238
CHELPG
AIM
ESP

<r²>	35.767
(<r²>)^1/2	5.981

Number	Element	Mulliken
1	C	-0.279
2	C	0.312
3	N	-0.250
4	H	0.217

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/6-31G(2df,p)

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)