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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	-131.065593
Energy at 298.15K	-131.065186
HF Energy	-130.717001
Nuclear repulsion energy	47.627737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3191	14.59
2	A'	2331	2210	0.11
3	A'	1064	1008	29.12
4	A'	850	806	6.28
5	A'	439	416	4.73
6	A"	508	482	6.85

Atom	x (Å)	y (Å)
C1	-0.270	-1.226
C2	0.000	0.122
N3	0.184	1.248
H4	0.329	-2.116

	C1	C2	N3	H4
C1		1.3743	2.5156	1.0730
C2	1.3743		1.1416	2.2617
N3	2.5156	1.1416		3.3674
H4	1.0730	2.2617	3.3674

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/TZVP

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	-131.059550
Energy at 298.15K
HF Energy	-130.716960
Nuclear repulsion energy	47.952636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3501	3319	78.76
2	Σ	1734	1644	29.22
3	Σ	1184	1122	41.80
4	Π	480	455	0.31
4	Π	480	455	0.31
5	Π	623i	591i	63.19
5	Π	623i	591i	63.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.206
C2	0.000	0.000	0.102
N3	0.000	0.000	1.270
H4	0.000	0.000	-2.267

	C1	C2	N3	H4
C1		1.3076	2.4756	1.0619
C2	1.3076		1.1680	2.3694
N3	2.4756	1.1680		3.5374
H4	1.0619	2.3694	3.5374

	hartrees
Energy at 0K	-131.059103
Energy at 298.15K	-131.058522
HF Energy	-130.656234
Nuclear repulsion energy	46.726688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2947	13.53
2	A'	2243	2126	11.57
3	A'	1063	1007	72.58
4	A'	983	932	2.19
5	A'	397	376	17.38
6	A"	330	313	10.78

Atom	x (Å)	y (Å)
C1	0.168	-1.290
C2	0.000	0.100
N3	-0.322	1.235
H4	1.245	-1.504

	C1	C2	N3	H4
C1		1.4004	2.5716	1.0980
C2	1.4004		1.1790	2.0305
N3	2.5716	1.1790		3.1549
H4	1.0980	2.0305	3.1549

Number	Element	Mulliken
1	C	-0.175
2	C	0.031
3	N	-0.082
4	H	0.226

	x	y	z	Total
	0.000	0.000	-3.717	3.717
CHELPG
AIM
ESP

<r²>	35.876
(<r²>)^1/2	5.990

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2/TZVP

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)