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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	-131.235761
Energy at 298.15K	-131.235261
HF Energy	-130.723689
Nuclear repulsion energy	47.747672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3381	3277
2	A'	2037	1975
3	A'	1138	1103
4	A'	650	630
5	A'	417	404
6	A"	501	486

Atom	x (Å)	y (Å)
C1	-0.114	-1.227
C2	0.000	0.105
N3	0.033	1.266
H4	0.455	-2.127

	C1	C2	N3	H4
C1		1.3372	2.4973	1.0648
C2	1.3372		1.1611	2.2782
N3	2.4973	1.1611		3.4190
H4	1.0648	2.2782	3.4190

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4=FULL/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	-131.233742
Energy at 298.15K
HF Energy	-130.721968
Nuclear repulsion energy	47.910335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3460	3354
2	Σ	1692	1640
3	Σ	1250	1212
4	Π	502	487
4	Π	502	487
5	Π	360i	349i
5	Π	360i	349i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.202
C2	0.000	0.000	0.092
N3	0.000	0.000	1.274
H4	0.000	0.000	-2.259

	C1	C2	N3	H4
C1		1.2933	2.4754	1.0573
C2	1.2933		1.1822	2.3506
N3	2.4754	1.1822		3.5328
H4	1.0573	2.3506	3.5328

	hartrees
Energy at 0K	-131.230402
Energy at 298.15K	-131.229822
HF Energy	-130.662080
Nuclear repulsion energy	46.837235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3084	2989
2	A'	2082	2018
3	A'	1060	1028
4	A'	972	942
5	A'	425	412
6	A"	309	300

Atom	x (Å)	y (Å)
C1	0.098	-1.288
C2	0.000	0.093
N3	-0.249	1.251
H4	1.152	-1.581

	C1	C2	N3	H4
C1		1.3848	2.5626	1.0936
C2	1.3848		1.1841	2.0319
N3	2.5626	1.1841		3.1590
H4	1.0936	2.0319	3.1590

Number	Element	Mulliken
1	C	-0.815
2	C	0.771
3	N	-0.509
4	H	0.553

<r²>	35.710
(<r²>)^1/2	5.976

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4=FULL/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)