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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	-131.038072
Energy at 298.15K	-131.037575
HF Energy	-130.685063
Nuclear repulsion energy	47.377672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3184	19.22
2	A'	1977	1839	31.82
3	A'	1140	1060	32.65
4	A'	743	691	11.73
5	A'	417	388	3.16
6	A"	462	430	2.62

Atom	x (Å)	y (Å)
C1	-0.076	-1.244
C2	0.000	0.107
N3	-0.017	1.274
H4	0.576	-2.094

	C1	C2	N3	H4
C1		1.3534	2.5193	1.0712
C2	1.3534		1.1675	2.2751
N3	2.5193	1.1675		3.4202
H4	1.0712	2.2751	3.4202

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/6-31+G**

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	-131.034413
Energy at 298.15K
HF Energy	-130.683657
Nuclear repulsion energy	47.541639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3526	3281	72.84
2	Σ	1573	1463	66.32
3	Σ	1272	1183	40.56
4	Π	449	418	0.09
4	Π	449	418	0.09
5	Π	538i	501i	65.66
5	Π	538i	501i	65.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.209
C2	0.000	0.000	0.089
N3	0.000	0.000	1.285
H4	0.000	0.000	-2.272

	C1	C2	N3	H4
C1		1.2985	2.4943	1.0628
C2	1.2985		1.1958	2.3613
N3	2.4943	1.1958		3.5571
H4	1.0628	2.3613	3.5571

	hartrees
Energy at 0K	-131.022132
Energy at 298.15K	-131.021518
HF Energy	-130.623432
Nuclear repulsion energy	46.734379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2918	14.02
2	A'	2256	2100	23.43
3	A'	1076	1001	78.62
4	A'	1001	931	7.47
5	A'	397	370	19.73
6	A"	302	281	6.08

Atom	x (Å)	y (Å)
C1	0.128	-1.299
C2	0.000	0.103
N3	-0.282	1.243
H4	1.201	-1.530

	C1	C2	N3	H4
C1		1.4077	2.5744	1.0975
C2	1.4077		1.1740	2.0274
N3	2.5744	1.1740		3.1445
H4	1.0975	2.0274	3.1445

Number	Element	Mulliken
1	C	0.205
2	C	-0.092
3	N	-0.391
4	H	0.278

<r²>	36.152
(<r²>)^1/2	6.013

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP3/6-31+G**

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)