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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	-131.176690
Energy at 298.15K	-131.176212
HF Energy	-130.722430
Nuclear repulsion energy	47.511951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3343	3240
2	A'	2038	1975
3	A'	1114	1080
4	A'	697	675
5	A'	423	410
6	A"	496	481

Atom	x (Å)	y (Å)
C1	-0.105	-1.237
C2	0.000	0.107
N3	0.018	1.271
H4	0.508	-2.117

	C1	C2	N3	H4
C1		1.3488	2.5111	1.0722
C2	1.3488		1.1636	2.2813
N3	2.5111	1.1636		3.4228
H4	1.0722	2.2813	3.4228

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/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	-131.174115
Energy at 298.15K
HF Energy	-130.721013
Nuclear repulsion energy	47.717788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3458	3352
2	Σ	1652	1601
3	Σ	1241	1203
4	Π	490	475
4	Π	490	475
5	Π	400i	388i
5	Π	400i	388i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.206
C2	0.000	0.000	0.092
N3	0.000	0.000	1.279
H4	0.000	0.000	-2.269

	C1	C2	N3	H4
C1		1.2980	2.4851	1.0629
C2	1.2980		1.1871	2.3608
N3	2.4851	1.1871		3.5480
H4	1.0629	2.3608	3.5480

	hartrees
Energy at 0K	-131.172369
Energy at 298.15K	-131.171789
HF Energy	-130.659527
Nuclear repulsion energy	46.572147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3045	2951
2	A'	2063	2000
3	A'	1055	1023
4	A'	970	940
5	A'	421	408
6	A"	313	304

Atom	x (Å)	y (Å)
C1	0.106	-1.297
C2	0.000	0.095
N3	-0.259	1.255
H4	1.173	-1.571

	C1	C2	N3	H4
C1		1.3961	2.5784	1.1009
C2	1.3961		1.1889	2.0372
N3	2.5784	1.1889		3.1680
H4	1.1009	2.0372	3.1680

Number	Element	Mulliken
1	C	-0.195
2	C	0.050
3	N	-0.067
4	H	0.213

<r²>	35.868
(<r²>)^1/2	5.989

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: MP4/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)