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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	-131.408164
Energy at 298.15K	-131.407362
HF Energy	-131.408164
Nuclear repulsion energy	47.684881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3270	46.68
2	A'	1770	1694	38.86
3	A'	1257	1203	7.14
4	A'	449	430	4.04
5	A'	295	282	43.74
6	A"	446	427	0.79

Atom	x (Å)	y (Å)
C1	0.086	-1.205
C2	0.000	0.085
N3	-0.151	1.270
H4	0.547	-2.165

	C1	C2	N3	H4
C1		1.2931	2.4867	1.0644
C2	1.2931		1.1947	2.3151
N3	2.4867	1.1947		3.5049
H4	1.0644	2.3151	3.5049

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/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	-131.407972
Energy at 298.15K
HF Energy	-131.407972
Nuclear repulsion energy	47.722027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3454	3306	66.15
2	Σ	1726	1652	40.90
3	Σ	1284	1229	5.06
4	Π	445	426	0.19
4	Π	445	426	0.19
5	Π	207i	198i	47.23
5	Π	207i	198i	47.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.200
C2	0.000	0.000	0.081
N3	0.000	0.000	1.282
H4	0.000	0.000	-2.262

	C1	C2	N3	H4
C1		1.2815	2.4822	1.0614
C2	1.2815		1.2007	2.3429
N3	2.4822	1.2007		3.5436
H4	1.0614	2.3429	3.5436

	hartrees
Energy at 0K	-131.382239
Energy at 298.15K	-131.381691
HF Energy	-131.382239
Nuclear repulsion energy	47.324871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	2951	4.48
2	A'	2121	2030	24.13
3	A'	1096	1049	39.78
4	A'	946	905	42.00
5	A'	460	440	24.29
6	A"	310	297	11.88

Atom	x (Å)	y (Å)
C1	0.042	-1.275
C2	0.000	0.092
N3	-0.190	1.247
H4	1.076	-1.637

	C1	C2	N3	H4
C1		1.3674	2.5326	1.0955
C2	1.3674		1.1707	2.0366
N3	2.5326	1.1707		3.1499
H4	1.0955	2.0366	3.1499

Number	Element	Mulliken
1	C	-0.155
2	C	0.053
3	N	-0.077
4	H	0.179

	x	y	z	Total
	0.000	0.000	-3.232	3.232
CHELPG
AIM
ESP

<r²>	35.668
(<r²>)^1/2	5.972

Number	Element	Mulliken
1	C	-0.149
2	C	0.006
3	N	-0.018
4	H	0.161

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: B1B95/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)