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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	³A^"
1	2	no	C*V	³Σ

	hartrees
Energy at 0K	-131.398883
Energy at 298.15K	-131.398157
HF Energy	-131.398883
Nuclear repulsion energy	47.529585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3241	40.64
2	A'	1790	1712	35.45
3	A'	1228	1175	10.13
4	A'	466	446	9.80
5	A'	348	333	39.85
6	A"	453	433	1.06

Atom	x (Å)	y (Å)
C1	-0.204	-1.210
C2	0.000	0.090
N3	0.137	1.271
H4	0.264	-2.177

	C1	C2	N3	H4
C1		1.3168	2.5049	1.0741
C2	1.3168		1.1886	2.2830
N3	2.5049	1.1886		3.4506
H4	1.0741	2.2830	3.4506

All results from a given calculation for HCCN (cyanomethylene)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-131.398496
Energy at 298.15K
HF Energy	-131.398496
Nuclear repulsion energy	47.595496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3439	3289	67.07
2	Σ	1713	1639	40.79
3	Σ	1270	1215	7.62
4	Π	452	433	0.46
4	Π	452	433	0.46
5	Π	265i	254i	50.65
5	Π	265i	254i	50.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.206
C2	0.000	0.000	0.089
N3	0.000	0.000	1.282
H4	0.000	0.000	-2.273

	C1	C2	N3	H4
C1		1.2955	2.4889	1.0662
C2	1.2955		1.1935	2.3617
N3	2.4889	1.1935		3.5552
H4	1.0662	2.3617	3.5552

Number	Element	Mulliken
1	C	-0.048
2	C	0.077
3	N	-0.227
4	H	0.198

	x	y	z	Total
	0.757	-3.093	0.000	3.184
CHELPG
AIM
ESP

	x	y	z
x	2.025	-0.414	0.000
y	-0.414	6.350	0.000
z	0.000	0.000	1.919

<r²>	35.843
(<r²>)^1/2	5.987