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	hartrees
Energy at 0K	-169.101073
Energy at 298.15K	-169.100256
HF Energy	-168.556432
Nuclear repulsion energy	75.743107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3471	3330	73.36
2	Σ	2366	2270	14.28
3	Σ	2136	2049	3.01
4	Σ	879	843	0.09
5	Π	675	647	33.66
5	Π	675	647	33.66
6	Π	517	496	3.30
6	Π	517	496	3.30
7	Π	230	221	0.15
7	Π	230	221	0.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.930
C2	0.000	0.000	0.755
C3	0.000	0.000	-0.646
C4	0.000	0.000	-1.870
H5	0.000	0.000	-2.949

	N1	C2	C3	C4	H5
N1		1.1750	2.5763	3.8004	4.8790
C2	1.1750		1.4013	2.6254	3.7040
C3	2.5763	1.4013		1.2241	2.3027
C4	3.8004	2.6254	1.2241		1.0786
H5	4.8790	3.7040	2.3027	1.0786

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: QCISD/cc-pVDZ

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	-0.134
2	C	-0.159
3	C	0.379
4	C	-0.178
5	H	0.093

<r²>	0.000
(<r²>)^1/2	0.000