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	hartrees
Energy at 0K	-167.999881
Energy at 298.15K	-167.999173
HF Energy	-167.603960
Nuclear repulsion energy	75.817761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3474	3316	61.31
2	Σ	2229	2127	4.25
3	Σ	2012	1921	4.42
4	Σ	859	820	0.50
5	Π	674	644	9.76
5	Π	674	644	9.76
6	Π	641	612	38.12
6	Π	641	612	38.12
7	Π	218	208	0.04
7	Π	218	208	0.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.932
C2	0.000	0.000	0.739
C3	0.000	0.000	-0.640
C4	0.000	0.000	-1.864
H5	0.000	0.000	-2.930

	N1	C2	C3	C4	H5
N1		1.1930	2.5716	3.7960	4.8616
C2	1.1930		1.3786	2.6030	3.6686
C3	2.5716	1.3786		1.2244	2.2900
C4	3.7960	2.6030	1.2244		1.0656
H5	4.8616	3.6686	2.2900	1.0656

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: MP2/3-21G

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	-0.505
2	C	0.299
3	C	-0.020
4	C	-0.168
5	H	0.394

<r²>	75.319
(<r²>)^1/2	8.679