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	hartrees
Energy at 0K	-170.580260
Energy at 298.15K
HF Energy	-169.828459
Nuclear repulsion energy	90.546261

Atom	x (Å)	y (Å)
C1	-0.568	-0.539
N2	-1.069	-1.575
C3	0.000	0.775
H4	-0.702	1.591
C5	1.312	0.980
H6	2.011	0.160
H7	1.710	1.981

	C1	N2	C3	H4	C5	H6	H7
C1		1.1501	1.4314	2.1341	2.4169	2.6725	3.3973
N2	1.1501		2.5809	3.1865	3.4918	3.5351	4.5126
C3	1.4314	2.5809		1.0762	1.3276	2.1028	2.0929
H4	2.1341	3.1865	1.0762		2.1038	3.0667	2.4433
C5	2.4169	3.4918	1.3276	2.1038		1.0775	1.0772
H6	2.6725	3.5351	2.1028	3.0667	1.0775		1.8449
H7	3.3973	4.5126	2.0929	2.4433	1.0772	1.8449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.930	C1	C3	C5	122.282
N2	C1	C3	177.569	C3	C5	H6	121.582
C3	C5	H7	120.627	H4	C3	C5	121.788
H6	C5	H7	117.791

All results from a given calculation for C₃H₃N (acrylonitrile)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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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All results from a given calculation for C3H3N (acrylonitrile)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃N (acrylonitrile)