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	hartrees
Energy at 0K	-211.302109
Energy at 298.15K
HF Energy	-210.987453
Nuclear repulsion energy	154.524992

Atom	x (Å)	y (Å)	z (Å)
N1	-2.601	0.376	0.000
C2	-1.451	0.498	0.000
C3	0.000	0.629	0.000
C4	0.717	-0.725	0.000
C5	2.230	-0.556	0.000
H6	0.291	1.209	0.876
H7	0.291	1.209	-0.876
H8	0.401	-1.293	0.874
H9	0.401	-1.293	-0.874
H10	2.729	-1.523	0.000
H11	2.564	-0.008	0.881
H12	2.564	-0.008	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1564	2.6138	3.4960	4.9201	3.1348	3.1348	3.5444	3.5444	5.6581	5.2540	5.2540
C2	1.1564		1.4575	2.4892	3.8290	2.0759	2.0759	2.7206	2.7206	4.6428	4.1418	4.1418
C3	2.6138	1.4575		1.5325	2.5252	1.0903	1.0903	2.1496	2.1496	3.4752	2.7849	2.7849
C4	3.4960	2.4892	1.5325		1.5224	2.1659	2.1659	1.0893	1.0893	2.1642	2.1683	2.1683
C5	4.9201	3.8290	2.5252	1.5224		2.7647	2.7647	2.1569	2.1569	1.0880	1.0896	1.0896
H6	3.1348	2.0759	1.0903	2.1659	2.7647		1.7528	2.5046	3.0558	3.7650	2.5787	3.1204
H7	3.1348	2.0759	1.0903	2.1659	2.7647	1.7528		3.0558	2.5046	3.7650	3.1204	2.5787
H8	3.5444	2.7206	2.1496	1.0893	2.1569	2.5046	3.0558		1.7484	2.4972	2.5159	3.0675
H9	3.5444	2.7206	2.1496	1.0893	2.1569	3.0558	2.5046	1.7484		2.4972	3.0675	2.5159
H10	5.6581	4.6428	3.4752	2.1642	1.0880	3.7650	3.7650	2.4972	2.4972		1.7597	1.7597
H11	5.2540	4.1418	2.7849	2.1683	1.0896	2.5787	3.1204	2.5159	3.0675	1.7597		1.7614
H12	5.2540	4.1418	2.7849	2.1683	1.0896	3.1204	2.5787	3.0675	2.5159	1.7597	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.137	C2	C3	C4	112.696
C2	C3	H6	108.275	C2	C3	H7	108.275
C3	C4	C5	111.502	C3	C4	H8	108.976
C3	C4	H9	108.976	C4	C3	H6	110.201
C4	C3	H7	110.201	C4	C5	H10	110.916
C4	C5	H11	111.144	C4	C5	H12	111.144
C5	C4	H8	110.254	C5	C4	H9	110.254
H6	C3	H7	106.999	H8	C4	H9	106.747
H10	C5	H11	107.818	H10	C5	H12	107.818
H11	C5	H12	107.848

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP=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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)