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	hartrees
Energy at 0K	-169.593020
Energy at 298.15K	-169.592295
HF Energy	-169.593020
Nuclear repulsion energy	76.939018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3374	82.03
2	Σ	2353	2270	24.18
3	Σ	2161	2086	0.75
4	Σ	905	874	0.00
5	Π	681	657	40.44
6	Π	681	657	40.44
7	Π	554	535	2.71
8	Π	554	535	2.71
9	Π	242	234	0.41
10	Π	242	234	0.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.899
C2	0.000	0.000	0.739
C3	0.000	0.000	-0.633
C4	0.000	0.000	-1.839
H5	0.000	0.000	-2.902

	N1	C2	C3	C4	H5
N1		1.1604	2.5320	3.7382	4.8020
C2	1.1604		1.3716	2.5777	3.6415
C3	2.5320	1.3716		1.2061	2.2699
C4	3.7382	2.5777	1.2061		1.0638
H5	4.8020	3.6415	2.2699	1.0638

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: TPSSh/6-31G(2df,p)

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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