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	hartrees
Energy at 0K	-211.091827
Energy at 298.15K
HF Energy	-210.067619
Nuclear repulsion energy	154.434905

Atom	x (Å)	y (Å)	z (Å)
N1	-2.612	0.342	0.000
C2	-1.452	0.481	0.000
C3	0.000	0.630	0.000
C4	0.724	-0.717	0.000
C5	2.233	-0.528	0.000
H6	0.285	1.210	0.877
H7	0.285	1.210	-0.877
H8	0.413	-1.286	0.875
H9	0.413	-1.286	-0.875
H10	2.746	-1.486	0.000
H11	2.555	0.026	0.881
H12	2.555	0.026	-0.881

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1678	2.6274	3.4994	4.9216	3.1489	3.1489	3.5444	3.5444	5.6610	5.2502	5.2502
C2	1.1678		1.4597	2.4839	3.8203	2.0784	2.0784	2.7138	2.7138	4.6363	4.1274	4.1274
C3	2.6274	1.4597		1.5288	2.5149	1.0896	1.0896	2.1456	2.1456	3.4667	2.7686	2.7686
C4	3.4994	2.4839	1.5288		1.5205	2.1619	2.1619	1.0884	1.0884	2.1637	2.1632	2.1632
C5	4.9216	3.8203	2.5149	1.5205		2.7533	2.7533	2.1561	2.1561	1.0871	1.0892	1.0892
H6	3.1489	2.0784	1.0896	2.1619	2.7533		1.7538	2.4988	3.0515	3.7540	2.5593	3.1046
H7	3.1489	2.0784	1.0896	2.1619	2.7533	1.7538		3.0515	2.4988	3.7540	3.1046	2.5593
H8	3.5444	2.7138	2.1456	1.0884	2.1561	2.4988	3.0515		1.7491	2.4996	2.5113	3.0638
H9	3.5444	2.7138	2.1456	1.0884	2.1561	3.0515	2.4988	1.7491		2.4996	3.0638	2.5113
H10	5.6610	4.6363	3.4667	2.1637	1.0871	3.7540	3.7540	2.4996	2.4996		1.7606	1.7606
H11	5.2502	4.1274	2.7686	2.1632	1.0892	2.5593	3.1046	2.5113	3.0638	1.7606		1.7612
H12	5.2502	4.1274	2.7686	2.1632	1.0892	3.1046	2.5593	3.0638	2.5113	1.7606	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.003	C2	C3	C4	112.417
C2	C3	H6	108.356	C2	C3	H7	108.356
C3	C4	C5	111.126	C3	C4	H8	108.967
C3	C4	H9	108.967	C4	C3	H6	110.185
C4	C3	H7	110.185	C4	C5	H10	111.057
C4	C5	H11	110.889	C4	C5	H12	110.889
C5	C4	H8	110.371	C5	C4	H9	110.371
H6	C3	H7	107.175	H8	C4	H9	106.929
H10	C5	H11	107.990	H10	C5	H12	107.990
H11	C5	H12	107.894

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP4=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: MP4=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)