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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	-129.141572
Energy at 298.15K	-129.141066
HF Energy	-129.019483
Nuclear repulsion energy	46.339373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3160	10.52
2	A'	1997	1775	65.73
3	A'	1074	955	16.22
4	A'	920	818	14.26
5	A'	443	394	1.50
6	A"	517	459	3.15

Atom	x (Å)	y (Å)
C1	-0.354	-1.251
C2	0.000	0.127
N3	0.259	1.268
H4	0.310	-2.127

	C1	C2	N3	H4
C1		1.4223	2.5922	1.0985
C2	1.4223		1.1702	2.2745
N3	2.5922	1.1702		3.3949
H4	1.0985	2.2745	3.3949

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/STO-3G

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	-129.138863
Energy at 298.15K	-129.138429
HF Energy	-129.030038
Nuclear repulsion energy	45.993885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3728	3314	105.64
2	Σ	1636	1454	89.21
3	Σ	767	682	160.87
4	Π	721	641	13.10
4	Π	721	641	13.10
5	Π	438	390	0.60
5	Π	438	390	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.212
C2	0.000	0.000	0.004
N3	0.000	0.000	1.363
H4	0.000	0.000	-2.293

	C1	C2	N3	H4
C1		1.2160	2.5744	1.0811
C2	1.2160		1.3584	2.2971
N3	2.5744	1.3584		3.6555
H4	1.0811	2.2971	3.6555

	hartrees
Energy at 0K	-129.132140
Energy at 298.15K	-129.131405
HF Energy	-128.930149
Nuclear repulsion energy	44.434644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	2866	24.78
2	A'	2431	2161	67.33
3	A'	1282	1139	17.96
4	A'	891	792	26.27
5	A'	342	304	6.89
6	A"	347	309	6.59

Atom	x (Å)	y (Å)
C1	0.125	-1.385
C2	0.000	0.118
N3	-0.287	1.305
H4	1.260	-1.536

	C1	C2	N3	H4
C1		1.5084	2.7219	1.1452
C2	1.5084		1.2215	2.0796
N3	2.7219	1.2215		3.2355
H4	1.1452	2.0796	3.2355

Number	Element	Mulliken
1	C	-0.062
2	C	-0.011
3	N	-0.050
4	H	0.123

	x	y	z	Total
	0.000	0.000	-2.001	2.001
CHELPG
AIM
ESP

<r²>	36.482
(<r²>)^1/2	6.040

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP2=FULL/STO-3G

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)