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	hartrees
Energy at 0K	-211.045287
Energy at 298.15K
HF Energy	-210.070289
Nuclear repulsion energy	154.930145

Atom	x (Å)	y (Å)	z (Å)
N1	-2.597	0.356	0.000
C2	-1.453	0.484	0.000
C3	0.000	0.628	0.000
C4	0.719	-0.718	0.000
C5	2.227	-0.538	0.000
H6	0.283	1.208	0.875
H7	0.283	1.208	-0.875
H8	0.408	-1.285	0.873
H9	0.408	-1.285	-0.873
H10	2.734	-1.499	0.000
H11	2.553	0.013	0.879
H12	2.553	0.013	-0.879

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1514	2.6116	3.4860	4.9066	3.1286	3.1286	3.5333	3.5333	5.6443	5.2364	5.2364
C2	1.1514		1.4603	2.4826	3.8196	2.0745	2.0745	2.7118	2.7118	4.6325	4.1288	4.1288
C3	2.6116	1.4603		1.5260	2.5142	1.0870	1.0870	2.1421	2.1421	3.4636	2.7697	2.7697
C4	3.4860	2.4826	1.5260		1.5185	2.1593	2.1593	1.0865	1.0865	2.1605	2.1609	2.1609
C5	4.9066	3.8196	2.5142	1.5185		2.7557	2.7557	2.1515	2.1515	1.0856	1.0876	1.0876
H6	3.1286	2.0745	1.0870	2.1593	2.7557		1.7503	2.4957	3.0469	3.7543	2.5656	3.1081
H7	3.1286	2.0745	1.0870	2.1593	2.7557	1.7503		3.0469	2.4957	3.7543	3.1081	2.5656
H8	3.5333	2.7118	2.1421	1.0865	2.1515	2.4957	3.0469		1.7453	2.4933	2.5074	3.0587
H9	3.5333	2.7118	2.1421	1.0865	2.1515	3.0469	2.4957	1.7453		2.4933	3.0587	2.5074
H10	5.6443	4.6325	3.4636	2.1605	1.0856	3.7543	3.7543	2.4933	2.4933		1.7575	1.7575
H11	5.2364	4.1288	2.7697	2.1609	1.0876	2.5656	3.1081	2.5074	3.0587	1.7575		1.7583
H12	5.2364	4.1288	2.7697	2.1609	1.0876	3.1081	2.5656	3.0587	2.5074	1.7575	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.276	C2	C3	C4	112.450
C2	C3	H6	108.163	C2	C3	H7	108.163
C3	C4	C5	111.344	C3	C4	H8	108.994
C3	C4	H9	108.994	C4	C3	H6	110.322
C4	C3	H7	110.322	C4	C5	H10	111.033
C4	C5	H11	110.951	C4	C5	H12	110.951
C5	C4	H8	110.264	C5	C4	H9	110.264
H6	C3	H7	107.245	H8	C4	H9	106.863
H10	C5	H11	107.946	H10	C5	H12	107.946
H11	C5	H12	107.876

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD=FULL/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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)