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	hartrees
Energy at 0K	-250.552122
Energy at 298.15K	-250.561446
HF Energy	-250.552122
Nuclear repulsion energy	218.757370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3044	21.48
2	A	3088	3034	22.88
3	A	3075	3022	44.05
4	A	3065	3012	41.78
5	A	3039	2987	5.71
6	A	3006	2954	19.51
7	A	2998	2946	31.32
8	A	2989	2938	25.62
9	A	2975	2924	4.98
10	A	2268	2229	14.51
11	A	1493	1467	3.24
12	A	1482	1457	11.26
13	A	1479	1454	7.59
14	A	1473	1448	8.54
15	A	1464	1439	0.21
16	A	1393	1369	2.22
17	A	1387	1363	5.16
18	A	1351	1327	0.58
19	A	1316	1293	0.99
20	A	1291	1269	3.59
21	A	1258	1236	1.29
22	A	1160	1140	2.16
23	A	1109	1090	0.24
24	A	1094	1075	5.21
25	A	1022	1004	1.27
26	A	975	959	0.81
27	A	957	941	5.66
28	A	880	865	0.55
29	A	798	784	0.89
30	A	751	738	2.50
31	A	551	542	0.20
32	A	525	516	1.00
33	A	393	387	0.15
34	A	319	313	0.41
35	A	291	286	0.11
36	A	220	216	0.12
37	A	200	196	2.14
38	A	156	154	5.27
39	A	77	76	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.294	0.119
N2	-2.610	-0.691	-0.093
C3	-0.030	1.655	-0.151
H4	-0.130	1.687	-1.244
H5	-0.805	2.297	0.286
H6	0.950	2.062	0.124
C7	2.322	-0.423	0.074
H8	2.472	-0.368	1.163
H9	3.002	-1.191	-0.318
H10	2.626	0.539	-0.359
C11	0.868	-0.775	-0.267
H12	0.723	-0.782	-1.358
H13	0.641	-1.791	0.086
C14	-0.164	0.202	0.361
H15	-0.018	0.200	1.454

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1712	2.4734	2.7820	2.6952	3.4197	3.8529	4.1354	4.6388	4.2641	2.4750	2.7370	2.6363	1.4721	2.0760
N2	1.1712		3.4874	3.6236	3.5112	4.5053	4.9419	5.2450	5.6383	5.3849	3.4836	3.5664	3.4370	2.6432	3.1477
C3	2.4734	3.4874		1.0979	1.0965	1.0961	3.1464	3.4755	4.1613	2.8884	2.5933	2.8216	3.5185	1.5460	2.1665
H4	2.7820	3.6236	1.0979		1.7795	1.7825	3.4928	4.0969	4.3524	3.1137	2.8304	2.6143	3.8025	2.1864	3.0828
H5	2.6952	3.5112	1.0965	1.7795		1.7775	4.1492	4.3136	5.1975	3.9082	3.5411	3.8095	4.3402	2.1915	2.5262
H6	3.4197	4.5053	1.0961	1.7825	1.7775		2.8389	3.0497	3.8710	2.3156	2.8650	3.2145	3.8652	2.1806	2.4844
C7	3.8529	4.9419	3.1464	3.4928	4.1492	2.8389		1.1000	1.0980	1.0978	1.5342	2.1762	2.1668	2.5792	2.7865
H8	4.1354	5.2450	3.4755	4.0969	4.3136	3.0497	1.1000		1.7748	1.7779	2.1871	3.0958	2.5563	2.8139	2.5703
H9	4.6388	5.6383	4.1613	4.3524	5.1975	3.8710	1.0980	1.7748		1.7704	2.1741	2.5376	2.4687	3.5245	3.7670
H10	4.2641	5.3849	2.8884	3.1137	3.9082	2.3156	1.0978	1.7779	1.7704		2.1963	2.5222	3.0925	2.9008	3.2233
C11	2.4750	3.4836	2.5933	2.8304	3.5411	2.8650	1.5342	2.1871	2.1741	2.1963		1.1003	1.0992	1.5541	2.1677
H12	2.7370	3.5664	2.8216	2.6143	3.8095	3.2145	2.1762	3.0958	2.5376	2.5222	1.1003		1.7640	2.1701	3.0693
H13	2.6363	3.4370	3.5185	3.8025	4.3402	3.8652	2.1668	2.5563	2.4687	3.0925	1.0992	1.7640		2.1670	2.5035
C14	1.4721	2.6432	1.5460	2.1864	2.1915	2.1806	2.5792	2.8139	3.5245	2.9008	1.5541	2.1701	2.1670		1.1032
H15	2.0760	3.1477	2.1665	3.0828	2.5262	2.4844	2.7865	2.5703	3.7670	3.2233	2.1677	3.0693	2.5035	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.914	C1	C14	C11	109.741
C1	C14	H15	106.304	N2	C1	C14	177.799
C3	C14	C11	113.911	C3	C14	H15	108.564
H4	C3	H5	108.230	H4	C3	H6	108.561
H4	C3	C14	110.498	H5	C3	H6	108.119
H5	C3	C14	111.083	H6	C3	C14	110.265
C7	C11	H12	110.256	C7	C11	H13	109.369
C7	C11	C14	113.614	H8	C7	H9	107.635
H8	C7	H10	107.967	H8	C7	C11	111.174
H9	C7	H10	107.343	H9	C7	C11	110.354
H10	C7	C11	112.176	C11	C14	H15	108.105
H12	C11	H13	106.410	H12	C11	C14	108.531
H13	C11	C14	108.395

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

using model chemistry: B97D3/6-31+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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Number	Element	Mulliken
1	C	-0.083
2	N	-0.462
3	C	-0.553
4	H	0.170
5	H	0.171
6	H	0.162
7	C	-0.577
8	H	0.155
9	H	0.164
10	H	0.156
11	C	-0.214
12	H	0.164
13	H	0.165
14	C	0.403
15	H	0.180

	x	y	z	Total
	4.048	1.345	0.530	4.298
CHELPG
AIM
ESP

	x	y	z
x	11.881	0.611	0.303
y	0.611	9.029	0.132
z	0.303	0.132	7.838

<r²>	201.265
(<r²>)^1/2	14.187

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

using model chemistry: B97D3/6-31+G**

States and conformations

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