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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	-131.059724
Energy at 298.15K	-131.059263
HF Energy	-130.690183
Nuclear repulsion energy	46.927102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3330	3220
2	A'	2030	1963
3	A'	1110	1073
4	A'	753	729
5	A'	426	412
6	A"	488	472

Atom	x (Å)	y (Å)
C1	-0.136	-1.253
C2	0.000	0.110
N3	0.044	1.284
H4	0.507	-2.132

	C1	C2	N3	H4
C1		1.3696	2.5437	1.0896
C2	1.3696		1.1753	2.2989
N3	2.5437	1.1753		3.4480
H4	1.0896	2.2989	3.4480

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/cc-pVDZ

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	-131.055987
Energy at 298.15K
HF Energy	-130.688884
Nuclear repulsion energy	47.125381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3455	3340
2	Σ	1634	1580
3	Σ	1241	1200
4	Π	481	465
4	Π	481	465
5	Π	452i	437i
5	Π	452i	437i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.222
C2	0.000	0.000	0.094
N3	0.000	0.000	1.295
H4	0.000	0.000	-2.300

	C1	C2	N3	H4
C1		1.3156	2.5164	1.0781
C2	1.3156		1.2007	2.3937
N3	2.5164	1.2007		3.5945
H4	1.0781	2.3937	3.5945

	hartrees
Energy at 0K	-131.053861
Energy at 298.15K	-131.053258
HF Energy	-130.625718
Nuclear repulsion energy	46.002583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3034	2934
2	A'	2072	2004
3	A'	1050	1016
4	A'	975	943
5	A'	402	388
6	A"	311	300

Atom	x (Å)	y (Å)
C1	0.142	-1.313
C2	0.000	0.098
N3	-0.298	1.261
H4	1.238	-1.536

	C1	C2	N3	H4
C1		1.4175	2.6112	1.1188
C2	1.4175		1.2011	2.0495
N3	2.6112	1.2011		3.1910
H4	1.1188	2.0495	3.1910

Number	Element	Mulliken
1	C	-0.026
2	C	0.043
3	N	-0.139
4	H	0.122

<r²>	36.488
(<r²>)^1/2	6.040

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/cc-pVDZ

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)