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	hartrees
Energy at 0K	-169.184174
Energy at 298.15K	-169.183375
HF Energy	-168.563339
Nuclear repulsion energy	76.718441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3517	3332	76.72
2	Σ	2402	2275	20.11
3	Σ	2174	2059	4.26
4	Σ	885	839	0.11
5	Π	682	646	38.16
5	Π	682	646	38.16
6	Π	525	498	4.06
6	Π	525	498	4.06
7	Π	231	219	0.57
7	Π	231	219	0.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.905
C2	0.000	0.000	0.747
C3	0.000	0.000	-0.639
C4	0.000	0.000	-1.845
H5	0.000	0.000	-2.909

	N1	C2	C3	C4	H5
N1		1.1585	2.5446	3.7504	4.8138
C2	1.1585		1.3861	2.5919	3.6553
C3	2.5446	1.3861		1.2058	2.2692
C4	3.7504	2.5919	1.2058		1.0634
H5	4.8138	3.6553	2.2692	1.0634

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(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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