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	hartrees
Energy at 0K	-250.156552
Energy at 298.15K
Nuclear repulsion energy	220.740307

Atom	x (Å)	y (Å)	z (Å)
C1	-1.515	-0.282	0.124
N2	-2.598	-0.668	-0.102
C3	-0.011	1.629	-0.152
H4	-0.115	1.643	-1.237
H5	-0.775	2.276	0.273
H6	0.964	2.032	0.109
C7	2.295	-0.420	0.065
H8	2.448	-0.354	1.142
H9	2.971	-1.181	-0.321
H10	2.587	0.531	-0.376
C11	0.851	-0.776	-0.258
H12	0.693	-0.786	-1.338
H13	0.630	-1.781	0.101
C14	-0.155	0.198	0.372
H15	-0.007	0.198	1.454

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1714	2.4470	2.7415	2.6666	3.3911	3.8135	4.0924	4.5968	4.2115	2.4473	2.6961	2.6175	1.4633	2.0672
N2	1.1714		3.4592	3.5761	3.4825	4.4742	4.9022	5.2062	5.5964	5.3283	3.4539	3.5172	3.4204	2.6345	3.1437
C3	2.4470	3.4592		1.0892	1.0876	1.0871	3.0923	3.4138	4.1003	2.8289	2.5568	2.7807	3.4790	1.5300	2.1515
H4	2.7415	3.5761	1.0892		1.7645	1.7684	3.4293	4.0272	4.2822	3.0461	2.7828	2.5623	3.7513	2.1621	3.0564
H5	2.6666	3.4825	1.0876	1.7645		1.7632	4.0908	4.2494	5.1312	3.8423	3.4985	3.7583	4.2969	2.1702	2.5107
H6	3.3911	4.4742	1.0871	1.7684	1.7632		2.7903	2.9939	3.8125	2.2630	2.8344	3.1797	3.8281	2.1642	2.4732
C7	3.8135	4.9022	3.0923	3.4293	4.0908	2.7903		1.0902	1.0882	1.0878	1.5224	2.1609	2.1516	2.5456	2.7590
H8	4.0924	5.2062	3.4138	4.0272	4.2494	2.9939	1.0902		1.7599	1.7629	2.1655	3.0689	2.5350	2.7703	2.5354
H9	4.5968	5.5964	4.1003	4.2822	5.1312	3.8125	1.0882	1.7599		1.7554	2.1590	2.5256	2.4533	3.4859	3.7307
H10	4.2115	5.3283	2.8289	3.0461	3.8423	2.2630	1.0878	1.7629	1.7554		2.1763	2.4995	3.0668	2.8612	3.1918
C11	2.4473	3.4539	2.5568	2.7828	3.4985	2.8344	1.5224	2.1655	2.1590	2.1763		1.0915	1.0902	1.5355	2.1486
H12	2.6961	3.5172	2.7807	2.5623	3.7583	3.1797	2.1609	3.0689	2.5256	2.4995	1.0915		1.7510	2.1472	3.0422
H13	2.6175	3.4204	3.4790	3.7513	4.2969	3.8281	2.1516	2.5350	2.4533	3.0668	1.0902	1.7510		2.1467	2.4806
C14	1.4633	2.6345	1.5300	2.1621	2.1702	2.1642	2.5456	2.7703	3.4859	2.8612	1.5355	2.1472	2.1467		1.0929
H15	2.0672	3.1437	2.1515	3.0564	2.5107	2.4732	2.7590	2.5354	3.7307	3.1918	2.1486	3.0422	2.4806	1.0929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.646	C1	C14	C11	109.368
C1	C14	H15	107.043	N2	C1	C14	178.566
C3	C14	C11	113.032	C3	C14	H15	109.085
H4	C3	H5	108.305	H4	C3	H6	108.694
H4	C3	C14	110.132	H5	C3	H6	108.343
H5	C3	C14	110.874	H6	C3	C14	110.423
C7	C11	H12	110.441	C7	C11	H13	109.779
C7	C11	C14	112.711	H8	C7	H9	107.781
H8	C7	H10	108.074	H8	C7	C11	110.882
H9	C7	H10	107.554	H9	C7	C11	110.491
H10	C7	C11	111.897	C11	C14	H15	108.484
H12	C11	H13	106.754	H12	C11	C14	108.460
H13	C11	C14	108.497

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

using model chemistry: MP2/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 C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)