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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	-130.644762
Energy at 298.15K	-130.643910
HF Energy	-130.644762
Nuclear repulsion energy	47.208841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3297	69.46
2	A'	1873	1838	17.88
3	A'	1273	1249	3.31
4	A'	447	439	5.17
5	A'	261	257	55.15
6	A"	450	442	2.73

Atom	x (Å)	y (Å)
C1	0.029	-1.216
C2	0.000	0.081
N3	-0.081	1.291
H4	0.394	-2.231

	C1	C2	N3	H4
C1		1.2970	2.5093	1.0787
C2	1.2970		1.2129	2.3450
N3	2.5093	1.2129		3.5538
H4	1.0787	2.3450	3.5538

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/6-31G**

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	-130.644657
Energy at 298.15K
HF Energy	-130.644657
Nuclear repulsion energy	47.225923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3386	3323	88.18
2	Σ	1862	1827	18.27
3	Σ	1285	1261	3.24
4	Π	452	443	2.21
4	Π	452	443	2.21
5	Π	182i	179i	52.35
5	Π	182i	179i	52.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.211
C2	0.000	0.000	0.080
N3	0.000	0.000	1.296
H4	0.000	0.000	-2.287

	C1	C2	N3	H4
C1		1.2909	2.5069	1.0764
C2	1.2909		1.2159	2.3674
N3	2.5069	1.2159		3.5833
H4	1.0764	2.3674	3.5833

	hartrees
Energy at 0K	-130.619852
Energy at 298.15K	-130.619265
HF Energy	-130.619852
Nuclear repulsion energy	46.915250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	2974	3.91
2	A'	2074	2035	10.71
3	A'	1145	1124	9.96
4	A'	842	826	87.29
5	A'	445	437	22.23
6	A"	313	307	10.40

Atom	x (Å)	y (Å)
C1	0.247	-1.248
C2	0.000	0.085
N3	-0.401	1.212
H4	1.326	-1.506

	C1	C2	N3	H4
C1		1.3550	2.5438	1.1090
C2	1.3550		1.1967	2.0706
N3	2.5438	1.1967		3.2202
H4	1.1090	2.0706	3.2202

Number	Element	Mulliken
1	C	-0.052
2	C	0.269
3	N	-0.442
4	H	0.225

	x	y	z	Total
	0.000	0.000	-3.261	3.261
CHELPG
AIM
ESP

<r²>	35.997
(<r²>)^1/2	6.000

Number	Element	Mulliken
1	C	-0.130
2	C	0.320
3	N	-0.375
4	H	0.186

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: LSDA/6-31G**

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)