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	hartrees
Energy at 0K	-211.007084
Energy at 298.15K
HF Energy	-210.068334
Nuclear repulsion energy	154.016875

Atom	x (Å)	y (Å)	z (Å)
N1	-2.615	0.332	0.000
C2	-1.461	0.481	0.000
C3	0.000	0.636	0.000
C4	0.725	-0.716	0.000
C5	2.240	-0.527	0.000
H6	0.282	1.219	0.880
H7	0.282	1.219	-0.880
H8	0.413	-1.288	0.878
H9	0.413	-1.288	-0.878
H10	2.754	-1.489	0.000
H11	2.565	0.028	0.884
H12	2.565	0.028	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1629	2.6322	3.5009	4.9305	3.1550	3.1550	3.5445	3.5445	5.6695	5.2633	5.2633
C2	1.1629		1.4695	2.4931	3.8364	2.0881	2.0881	2.7225	2.7225	4.6532	4.1469	4.1469
C3	2.6322	1.4695		1.5348	2.5242	1.0929	1.0929	2.1543	2.1543	3.4789	2.7801	2.7801
C4	3.5009	2.4931	1.5348		1.5267	2.1721	2.1721	1.0925	1.0925	2.1710	2.1725	2.1725
C5	4.9305	3.8364	2.5242	1.5267		2.7672	2.7672	2.1648	2.1648	1.0910	1.0929	1.0929
H6	3.1550	2.0881	1.0929	2.1721	2.7672		1.7599	2.5104	3.0644	3.7711	2.5746	3.1207
H7	3.1550	2.0881	1.0929	2.1721	2.7672	1.7599		3.0644	2.5104	3.7711	3.1207	2.5746
H8	3.5445	2.7225	2.1543	1.0925	2.1648	2.5104	3.0644		1.7551	2.5080	2.5222	3.0762
H9	3.5445	2.7225	2.1543	1.0925	2.1648	3.0644	2.5104	1.7551		2.5080	3.0762	2.5222
H10	5.6695	4.6532	3.4789	2.1710	1.0910	3.7711	3.7711	2.5080	2.5080		1.7663	1.7663
H11	5.2633	4.1469	2.7801	2.1725	1.0929	2.5746	3.1207	2.5222	3.0762	1.7663		1.7671
H12	5.2633	4.1469	2.7801	2.1725	1.0929	3.1207	2.5746	3.0762	2.5222	1.7663	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.726	C2	C3	C4	112.148
C2	C3	H6	108.260	C2	C3	H7	108.260
C3	C4	C5	111.077	C3	C4	H8	109.005
C3	C4	H9	109.005	C4	C3	H6	110.379
C4	C3	H7	110.379	C4	C5	H10	110.970
C4	C5	H11	110.969	C4	C5	H12	110.969
C5	C4	H8	110.384	C5	C4	H9	110.384
H6	C3	H7	107.254	H8	C4	H9	106.877
H10	C5	H11	107.956	H10	C5	H12	107.956
H11	C5	H12	107.885

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCSD(T)/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(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)