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	hartrees
Energy at 0K	-249.092435
Energy at 298.15K	-249.102278
Nuclear repulsion energy	220.838337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2961	31.64
2	A	3248	2951	38.09
3	A	3239	2942	68.53
4	A	3228	2933	49.27
5	A	3209	2915	3.28
6	A	3188	2897	8.44
7	A	3180	2889	11.36
8	A	3175	2884	18.49
9	A	3164	2875	28.79
10	A	2586	2350	16.97
11	A	1628	1479	1.99
12	A	1625	1476	8.56
13	A	1616	1469	5.78
14	A	1613	1465	8.61
15	A	1607	1460	0.37
16	A	1545	1403	2.74
17	A	1542	1401	2.46
18	A	1509	1371	1.26
19	A	1468	1334	1.92
20	A	1435	1304	3.95
21	A	1393	1266	1.29
22	A	1286	1168	2.49
23	A	1230	1117	0.19
24	A	1209	1099	6.45
25	A	1110	1009	1.77
26	A	1068	970	0.19
27	A	1042	947	3.28
28	A	952	865	0.69
29	A	868	789	1.10
30	A	817	743	2.61
31	A	626	569	0.17
32	A	585	531	1.67
33	A	423	384	0.38
34	A	353	321	1.56
35	A	300	272	0.32
36	A	232	210	0.10
37	A	226	205	2.76
38	A	183	166	7.10
39	A	94	86	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	-0.312	0.111
N2	-2.564	-0.706	-0.085
C3	-0.061	1.650	-0.148
H4	-0.169	1.690	-1.227
H5	-0.838	2.265	0.293
H6	0.898	2.078	0.119
C7	2.316	-0.415	0.080
H8	2.461	-0.383	1.157
H9	2.983	-1.171	-0.320
H10	2.625	0.541	-0.329
C11	0.869	-0.754	-0.273
H12	0.738	-0.750	-1.352
H13	0.647	-1.762	0.062
C14	-0.162	0.204	0.356
H15	-0.028	0.198	1.434

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1299	2.4610	2.7627	2.6731	3.4018	3.8406	4.1197	4.6077	4.2577	2.4626	2.7291	2.6102	1.4766	2.0606
N2	1.1299		3.4382	3.5752	3.4570	4.4468	4.8914	5.1861	5.5716	5.3422	3.4383	3.5375	3.3832	2.6065	3.0911
C3	2.4610	3.4382		1.0852	1.0839	1.0832	3.1573	3.4930	4.1545	2.9118	2.5809	2.8026	3.4914	1.5350	2.1477
H4	2.7627	3.5752	1.0852		1.7572	1.7604	3.5090	4.1107	4.3524	3.1514	2.8209	2.6066	3.7740	2.1709	3.0538
H5	2.6731	3.4570	1.0839	1.7572		1.7542	4.1441	4.3178	5.1752	3.9176	3.5137	3.7794	4.2982	2.1702	2.4962
H6	3.4018	4.4468	1.0832	1.7604	1.7542		2.8680	3.0949	3.8854	2.3546	2.8585	3.1918	3.8482	2.1654	2.4738
C7	3.8406	4.8914	3.1573	3.5090	4.1441	2.8680		1.0870	1.0850	1.0847	1.5277	2.1570	2.1449	2.5684	2.7753
H8	4.1197	5.1861	3.4930	4.1107	4.3178	3.0949	1.0870		1.7535	1.7577	2.1720	3.0655	2.5276	2.8043	2.5708
H9	4.6077	5.5716	4.1545	4.3524	5.1752	3.8854	1.0850	1.7535		1.7493	2.1557	2.5063	2.4401	3.4981	3.7440
H10	4.2577	5.3422	2.9118	3.1514	3.9176	2.3546	1.0847	1.7577	1.7493		2.1825	2.5048	3.0609	2.8889	3.2035
C11	2.4626	3.4383	2.5809	2.8209	3.5137	2.8585	1.5277	2.1720	2.1557	2.1825		1.0868	1.0855	1.5408	2.1504
H12	2.7291	3.5375	2.8026	2.6066	3.7794	3.1918	2.1570	3.0655	2.5063	2.5048	1.0868		1.7414	2.1535	3.0413
H13	2.6102	3.3832	3.4914	3.7740	4.2982	3.8482	2.1449	2.5276	2.4401	3.0609	1.0855	1.7414		2.1457	2.4854
C14	1.4766	2.6065	1.5350	2.1709	2.1702	2.1654	2.5684	2.8043	3.4981	2.8889	1.5408	2.1535	2.1457		1.0865
H15	2.0606	3.0911	2.1477	3.0538	2.4962	2.4738	2.7753	2.5708	3.7440	3.2035	2.1504	3.0413	2.4854	1.0865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.591	C1	C14	C11	109.378
C1	C14	H15	106.013	N2	C1	C14	179.555
C3	C14	C11	114.089	C3	C14	H15	108.822
H4	C3	H5	108.213	H4	C3	H6	108.559
H4	C3	C14	110.729	H5	C3	H6	108.091
H5	C3	C14	110.752	H6	C3	C14	110.410
C7	C11	H12	110.036	C7	C11	H13	109.155
C7	C11	C14	113.651	H8	C7	H9	107.669
H8	C7	H10	108.063	H8	C7	C11	111.217
H9	C7	H10	107.458	H9	C7	C11	110.041
H10	C7	C11	112.210	C11	C14	H15	108.629
H12	C11	H13	106.574	H12	C11	C14	108.852
H13	C11	C14	108.318

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

using model chemistry: HF/6-311G**

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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Number	Element	Mulliken
1	C	0.132
2	N	-0.338
3	C	-0.202
4	H	0.108
5	H	0.116
6	H	0.107
7	C	-0.235
8	H	0.091
9	H	0.105
10	H	0.096
11	C	-0.181
12	H	0.110
13	H	0.116
14	C	-0.170
15	H	0.146

	x	y	z	Total
	4.067	1.425	0.535	4.342
CHELPG
AIM
ESP

	x	y	z
x	9.936	0.444	0.232
y	0.444	7.832	0.108
z	0.232	0.108	6.909

<r²>	198.630
(<r²>)^1/2	14.094

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

using model chemistry: HF/6-311G**

States and conformations

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