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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	-131.024155
Energy at 298.15K	-131.023773
HF Energy	-130.679057
Nuclear repulsion energy	47.413442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3184	13.21
2	A'	2288	2138	1.71
3	A'	1084	1013	29.79
4	A'	864	808	7.98
5	A'	453	423	4.91
6	A"	527	492	8.98

Atom	x (Å)	y (Å)
C1	-0.277	-1.229
C2	0.000	0.119
N3	0.192	1.254
H4	0.317	-2.121

	C1	C2	N3	H4
C1		1.3760	2.5266	1.0719
C2	1.3760		1.1510	2.2626
N3	2.5266	1.1510		3.3774
H4	1.0719	2.2626	3.3774

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-31G**

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	-131.018079
Energy at 298.15K
HF Energy	-130.678657
Nuclear repulsion energy	47.700882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3533	3301	79.37
2	Σ	1716	1604	33.65
3	Σ	1210	1131	43.26
4	Π	513	480	1.85
4	Π	513	480	1.85
5	Π	560i	524i	58.27
5	Π	560i	524i	58.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.099
N3	0.000	0.000	1.278
H4	0.000	0.000	-2.273

	C1	C2	N3	H4
C1		1.3100	2.4887	1.0615
C2	1.3100		1.1788	2.3715
N3	2.4887	1.1788		3.5503
H4	1.0615	2.3715	3.5503

	hartrees
Energy at 0K	-131.016649
Energy at 298.15K	-131.016076
HF Energy	-130.616619
Nuclear repulsion energy	46.505319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2935	21.74
2	A'	2270	2121	7.88
3	A'	1077	1006	75.38
4	A'	989	925	1.10
5	A'	395	369	16.57
6	A"	343	321	13.82

Atom	x (Å)	y (Å)
C1	0.096	-1.303
C2	0.000	0.098
N3	-0.248	1.259
H4	1.158	-1.579

	C1	C2	N3	H4
C1		1.4043	2.5851	1.0967
C2	1.4043		1.1873	2.0376
N3	2.5851	1.1873		3.1669
H4	1.0967	2.0376	3.1669

Number	Element	Mulliken
1	C	-0.090
2	C	0.228
3	N	-0.394
4	H	0.256

	x	y	z	Total
	0.000	0.000	-3.691	3.691
CHELPG
AIM
ESP

<r²>	35.813
(<r²>)^1/2	5.984

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/6-31G**

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)