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	hartrees
Energy at 0K	-249.949104
Energy at 298.15K
HF Energy	-249.044997
Nuclear repulsion energy	211.031364

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.405	0.000
C2	1.417	0.974	0.000
C3	1.432	2.501	0.000
C4	-0.000	-1.129	0.000
N5	-2.443	-2.107	0.000
C6	-1.362	-1.688	0.000
H7	2.452	2.882	0.000
H8	-0.543	0.762	0.876
H9	-0.543	0.762	-0.876
H10	1.955	0.602	0.876
H11	1.955	0.602	-0.876
H12	0.926	2.894	-0.881
H13	0.926	2.894	0.881
H14	0.524	-1.509	-0.878
H15	0.524	-1.509	0.878

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5274	2.5384	1.5342	3.5039	2.4967	3.4852	1.0910	1.0910	2.1507	2.1507	2.7980	2.7980	2.1697	2.1697
C2	1.5274		1.5268	2.5363	4.9390	3.8482	2.1703	2.1576	2.1576	1.0924	1.0924	2.1690	2.1690	2.7811	2.7811
C3	2.5384	1.5268		3.9023	6.0205	5.0348	1.0886	2.7729	2.7729	2.1550	2.1550	1.0896	1.0896	4.2040	4.2040
C4	1.5342	2.5363	3.9023		2.6311	1.4719	4.7012	2.1545	2.1545	2.7540	2.7540	4.2214	4.2214	1.0902	1.0902
N5	3.5039	4.9390	6.0205	2.6311		1.1593	6.9891	3.5514	3.5514	5.2385	5.2385	6.0938	6.0938	3.1506	3.1506
C6	2.4967	3.8482	5.0348	1.4719	1.1593		5.9519	2.7281	2.7281	4.1241	4.1241	5.1963	5.1963	2.0874	2.0874
H7	3.4852	2.1703	1.0886	4.7012	6.9891	5.9519		3.7719	3.7719	2.4922	2.4922	1.7622	1.7622	4.8754	4.8754
H8	1.0910	2.1576	2.7729	2.1545	3.5514	2.7281	3.7719		1.7523	2.5026	3.0547	3.1284	2.5884	3.0616	2.5096
H9	1.0910	2.1576	2.7729	2.1545	3.5514	2.7281	3.7719	1.7523		3.0547	2.5026	2.5884	3.1284	2.5096	3.0616
H10	2.1507	1.0924	2.1550	2.7540	5.2385	4.1241	2.4922	2.5026	3.0547		1.7511	3.0654	2.5123	3.0948	2.5505
H11	2.1507	1.0924	2.1550	2.7540	5.2385	4.1241	2.4922	3.0547	2.5026	1.7511		2.5123	3.0654	2.5505	3.0948
H12	2.7980	2.1690	1.0896	4.2214	6.0938	5.1963	1.7622	3.1284	2.5884	3.0654	2.5123		1.7618	4.4215	4.7584
H13	2.7980	2.1690	1.0896	4.2214	6.0938	5.1963	1.7622	2.5884	3.1284	2.5123	3.0654	1.7618		4.7584	4.4215
H14	2.1697	2.7811	4.2040	1.0902	3.1506	2.0874	4.8754	3.0616	2.5096	3.0948	2.5505	4.4215	4.7584		1.7550
H15	2.1697	2.7811	4.2040	1.0902	3.1506	2.0874	4.8754	2.5096	3.0616	2.5505	3.0948	4.7584	4.4215	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.428	C1	C2	H10	109.236
C1	C2	H11	109.236	C1	C4	C6	112.294
C1	C4	H14	110.389	C1	C4	H15	110.389
C2	C1	C4	111.877	C2	C1	H8	109.853
C2	C1	H9	109.853	C2	C3	H7	111.051
C2	C3	H12	110.888	C2	C3	H13	110.888
C3	C2	H10	109.611	C3	C2	H11	109.611
C4	C1	H8	109.140	C4	C1	H9	109.140
C4	C6	N5	178.923	C6	C4	H14	108.196
C6	C4	H15	108.196	H7	C3	H12	107.995
H7	C3	H13	107.995	H8	C1	H9	106.844
H10	C2	H11	106.543	H12	C3	H13	107.892
H14	C4	H15	107.207

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP3/6-31+G**

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 C5H9N (Pentanenitrile)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)