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	hartrees
Energy at 0K	-249.949298
Energy at 298.15K
HF Energy	-249.043693
Nuclear repulsion energy	220.113584

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	-0.284	0.123
N2	-2.597	-0.682	-0.097
C3	-0.015	1.642	-0.152
H4	-0.129	1.669	-1.234
H5	-0.773	2.284	0.291
H6	0.964	2.041	0.105
C7	2.305	-0.428	0.072
H8	2.455	-0.385	1.151
H9	2.973	-1.189	-0.328
H10	2.604	0.529	-0.351
C11	0.856	-0.771	-0.264
H12	0.711	-0.774	-1.345
H13	0.628	-1.778	0.088
C14	-0.156	0.204	0.363
H15	-0.010	0.204	1.446

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1595	2.4657	2.7599	2.6825	3.4094	3.8388	4.1173	4.6155	4.2403	2.4657	2.7243	2.6254	1.4778	2.0735
N2	1.1595		3.4743	3.5932	3.5037	4.4870	4.9117	5.2125	5.5977	5.3464	3.4577	3.5374	3.4111	2.6371	3.1395
C3	2.4657	3.4743		1.0888	1.0876	1.0876	3.1176	3.4503	4.1199	2.8526	2.5676	2.7911	3.4878	1.5336	2.1494
H4	2.7599	3.5932	1.0888		1.7656	1.7680	3.4685	4.0722	4.3142	3.0904	2.8046	2.5862	3.7684	2.1673	3.0565
H5	2.6825	3.5037	1.0876	1.7656		1.7638	4.1089	4.2762	5.1459	3.8597	3.5064	3.7728	4.3018	2.1710	2.4993
H6	3.4094	4.4870	1.0876	1.7680	1.7638		2.8101	3.0331	3.8283	2.2766	2.8379	3.1766	3.8333	2.1666	2.4739
C7	3.8388	4.9117	3.1176	3.4685	4.1089	2.8101		1.0900	1.0884	1.0885	1.5270	2.1606	2.1528	2.5581	2.7653
H8	4.1173	5.2125	3.4503	4.0722	4.2762	3.0331	1.0900		1.7613	1.7638	2.1699	3.0695	2.5317	2.7905	2.5515
H9	4.6155	5.5977	4.1199	4.3142	5.1459	3.8283	1.0884	1.7613		1.7577	2.1592	2.5141	2.4531	3.4944	3.7395
H10	4.2403	5.3464	2.8526	3.0904	3.8597	2.2766	1.0885	1.7638	1.7577		2.1809	2.5042	3.0692	2.8697	3.1884
C11	2.4657	3.4577	2.5676	2.8046	3.5064	2.8379	1.5270	2.1699	2.1592	2.1809		1.0913	1.0902	1.5386	2.1495
H12	2.7243	3.5374	2.7911	2.5862	3.7728	3.1766	2.1606	3.0695	2.5141	2.5042	1.0913		1.7514	2.1513	3.0440
H13	2.6254	3.4111	3.4878	3.7684	4.3018	3.8333	2.1528	2.5317	2.4531	3.0692	1.0902	1.7514		2.1492	2.4854
C14	1.4778	2.6371	1.5336	2.1673	2.1710	2.1666	2.5581	2.7905	3.4944	2.8697	1.5386	2.1513	2.1492		1.0925
H15	2.0735	3.1395	2.1494	3.0565	2.4993	2.4739	2.7653	2.5515	3.7395	3.1884	2.1495	3.0440	2.4854	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.910	C1	C14	C11	109.638
C1	C14	H15	106.589	N2	C1	C14	178.187
C3	C14	C11	113.391	C3	C14	H15	108.699
H4	C3	H5	108.433	H4	C3	H6	108.650
H4	C3	C14	110.321	H5	C3	H6	108.355
H5	C3	C14	110.681	H6	C3	C14	110.336
C7	C11	H12	110.103	C7	C11	H13	109.548
C7	C11	C14	113.117	H8	C7	H9	107.902
H8	C7	H10	108.120	H8	C7	C11	110.916
H9	C7	H10	107.693	H9	C7	C11	110.163
H10	C7	C11	111.899	C11	C14	H15	108.372
H12	C11	H13	106.808	H12	C11	C14	108.582
H13	C11	C14	108.473

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

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 (Butanenitrile, 2-methyl-)

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

States and conformations

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