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	hartrees
Energy at 0K	-168.614419
Energy at 298.15K	-168.613957
HF Energy	-168.614419
Nuclear repulsion energy	77.949897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3612	3274	76.67
2	Σ	2632	2386	46.05
3	Σ	2365	2143	1.58
4	Σ	927	840	0.00
5	Π	854	774	40.58
5	Π	854	774	40.58
6	Π	606	550	15.02
6	Π	606	550	15.02
7	Π	265	240	0.10
7	Π	265	240	0.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.876
C2	0.000	0.000	0.748
C3	0.000	0.000	-0.640
C4	0.000	0.000	-1.818
H5	0.000	0.000	-2.873

	N1	C2	C3	C4	H5
N1		1.1275	2.5155	3.6942	4.7491
C2	1.1275		1.3880	2.5667	3.6216
C3	2.5155	1.3880		1.1787	2.2336
C4	3.6942	2.5667	1.1787		1.0549
H5	4.7491	3.6216	2.2336	1.0549

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	180.000		C2	C3	C4	180.000
C3	C4	H5	180.000

All results from a given calculation for HCCCN (Cyanoacetylene)

using model chemistry: HF/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.101
2	C	-0.312
3	C	0.059
4	C	0.148
5	H	0.206

	x	y	z	Total
	0.000	0.000	-4.071	4.071
CHELPG
AIM
ESP

<r²>	72.507
(<r²>)^1/2	8.515