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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	-131.478317
Energy at 298.15K	-131.477632
HF Energy	-131.478317
Nuclear repulsion energy	47.417373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3249	35.00
2	A'	1784	1722	39.06
3	A'	1215	1173	7.94
4	A'	479	462	23.60
5	A'	389	376	18.49
6	A"	437	422	0.34

Atom	x (Å)	y (Å)
C1	0.112	-1.215
C2	0.000	0.087
N3	-0.195	1.269
H4	0.689	-2.116

	C1	C2	N3	H4
C1		1.3073	2.5028	1.0695
C2	1.3073		1.1974	2.3084
N3	2.5028	1.1974		3.4981
H4	1.0695	2.3084	3.4981

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-131.477665
Energy at 298.15K
HF Energy	-131.477665
Nuclear repulsion energy	47.482793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3428	3309	65.93
2	Σ	1720	1660	40.55
3	Σ	1255	1212	4.99
4	Π	436	421	0.00
4	Π	436	421	0.00
5	Π	303i	293i	44.39
5	Π	303i	293i	44.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.207
C2	0.000	0.000	0.083
N3	0.000	0.000	1.288
H4	0.000	0.000	-2.272

	C1	C2	N3	H4
C1		1.2895	2.4953	1.0647
C2	1.2895		1.2059	2.3542
N3	2.4953	1.2059		3.5601
H4	1.0647	2.3542	3.5601

	hartrees
Energy at 0K	-131.448326
Energy at 298.15K	-131.447766
HF Energy	-131.448326
Nuclear repulsion energy	47.074228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	2951	5.09
2	A'	2063	1992	22.78
3	A'	1087	1049	42.68
4	A'	945	912	41.46
5	A'	457	441	23.11
6	A"	303	293	9.55

Atom	x (Å)	y (Å)
C1	0.149	-1.271
C2	0.000	0.092
N3	-0.300	1.233
H4	1.207	-1.565

	C1	C2	N3	H4
C1		1.3712	2.5439	1.0985
C2	1.3712		1.1797	2.0505
N3	2.5439	1.1797		3.1785
H4	1.0985	2.0505	3.1785

Number	Element	Mulliken
1	C	-0.565
2	C	0.825
3	N	-0.602
4	H	0.342

	x	y	z	Total
	0.000	0.000	-3.305	3.305
CHELPG
AIM
ESP

<r²>	36.044
(<r²>)^1/2	6.004

Number	Element	Mulliken
1	C	-0.395
2	C	0.451
3	N	-0.309
4	H	0.253

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: TPSSh/aug-cc-pVTZ

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)