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	hartrees
Energy at 0K	-169.089356
Energy at 298.15K	-169.088375
HF Energy	-168.544441
Nuclear repulsion energy	76.231204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3487	3321	61.09
2	Σ	2389	2275	20.61
3	Σ	2164	2061	3.57
4	Σ	887	845	0.20
5	Π	608	579	47.11
5	Π	608	579	47.11
6	Π	470	447	1.41
6	Π	470	447	1.41
7	Π	231	220	1.15
7	Π	231	220	1.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.918
C2	0.000	0.000	0.751
C3	0.000	0.000	-0.643
C4	0.000	0.000	-1.857
H5	0.000	0.000	-2.928

	N1	C2	C3	C4	H5
N1		1.1674	2.5615	3.7756	4.8461
C2	1.1674		1.3942	2.6082	3.6788
C3	2.5615	1.3942		1.2141	2.2846
C4	3.7756	2.6082	1.2141		1.0705
H5	4.8461	3.6788	2.2846	1.0705

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/6-31G*

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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