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	hartrees
Energy at 0K	-250.625427
Energy at 298.15K	-250.634762
HF Energy	-250.625427
Nuclear repulsion energy	219.742398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3033	18.98
2	A	3070	3023	21.08
3	A	3059	3012	39.16
4	A	3049	3002	37.22
5	A	3023	2977	4.75
6	A	2998	2952	15.79
7	A	2989	2943	28.68
8	A	2982	2936	17.15
9	A	2964	2918	3.60
10	A	2267	2232	13.39
11	A	1485	1462	2.17
12	A	1477	1455	9.79
13	A	1472	1450	5.84
14	A	1467	1444	7.43
15	A	1458	1436	0.20
16	A	1388	1367	1.73
17	A	1381	1360	4.40
18	A	1350	1329	0.56
19	A	1315	1295	0.96
20	A	1293	1273	3.28
21	A	1259	1239	0.92
22	A	1161	1143	1.96
23	A	1107	1090	0.24
24	A	1095	1079	4.51
25	A	1018	1003	1.26
26	A	972	957	0.64
27	A	956	942	5.09
28	A	878	864	0.60
29	A	796	784	0.76
30	A	750	738	2.46
31	A	557	549	0.05
32	A	528	519	0.86
33	A	392	386	0.13
34	A	319	314	0.55
35	A	281	276	0.17
36	A	216	213	0.14
37	A	199	196	2.25
38	A	158	156	5.46
39	A	72	71	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	-1.522	-0.297	0.120
N2	-2.591	-0.694	-0.091
C3	-0.037	1.651	-0.150
H4	-0.142	1.685	-1.239
H5	-0.808	2.287	0.290
H6	0.940	2.059	0.119
C7	2.313	-0.422	0.078
H8	2.459	-0.380	1.163
H9	2.992	-1.181	-0.320
H10	2.617	0.542	-0.340
C11	0.866	-0.768	-0.272
H12	0.725	-0.766	-1.359
H13	0.636	-1.782	0.071
C14	-0.165	0.202	0.358
H15	-0.015	0.198	1.446

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1597	2.4644	2.7709	2.6862	3.4073	3.8373	4.1160	4.6213	4.2486	2.4650	2.7309	2.6203	1.4650	2.0674
N2	1.1597		3.4680	3.6019	3.4946	4.4821	4.9144	5.2125	5.6091	5.3588	3.4620	3.5509	3.4092	2.6246	3.1296
C3	2.4644	3.4680		1.0940	1.0926	1.0921	3.1415	3.4755	4.1504	2.8826	2.5844	2.8075	3.5055	1.5409	2.1586
H4	2.7709	3.6019	1.0940		1.7727	1.7760	3.4925	4.0985	4.3453	3.1188	2.8223	2.6022	3.7868	2.1789	3.0716
H5	2.6862	3.4946	1.0926	1.7727		1.7714	4.1384	4.3074	5.1816	3.8958	3.5286	3.7934	4.3238	2.1835	2.5161
H6	3.4073	4.4821	1.0921	1.7760	1.7714		2.8354	3.0570	3.8604	2.3074	2.8544	3.1951	3.8532	2.1738	2.4767
C7	3.8373	4.9144	3.1415	3.4925	4.1384	2.8354		1.0961	1.0941	1.0938	1.5288	2.1689	2.1595	2.5706	2.7710
H8	4.1160	5.2125	3.4755	4.0985	4.3074	3.0570	1.0961		1.7685	1.7710	2.1789	3.0848	2.5459	2.8058	2.5565
H9	4.6213	5.6091	4.1504	4.3453	5.1816	3.8604	1.0941	1.7685		1.7640	2.1672	2.5282	2.4630	3.5131	3.7511
H10	4.2486	5.3588	2.8826	3.1188	3.8958	2.3074	1.0938	1.7710	1.7640		2.1886	2.5159	3.0819	2.8887	3.2000
C11	2.4650	3.4620	2.5844	2.8223	3.5286	2.8544	1.5288	2.1789	2.1672	2.1886		1.0962	1.0950	1.5487	2.1590
H12	2.7309	3.5509	2.8075	2.6022	3.7934	3.1951	2.1689	3.0848	2.5282	2.5159	1.0962		1.7564	2.1622	3.0574
H13	2.6203	3.4092	3.5055	3.7868	4.3238	3.8532	2.1595	2.5459	2.4630	3.0819	1.0950	1.7564		2.1589	2.4979
C14	1.4650	2.6246	1.5409	2.1789	2.1835	2.1738	2.5706	2.8058	3.5131	2.8887	1.5487	2.1622	2.1589		1.0991
H15	2.0674	3.1296	2.1586	3.0716	2.5161	2.4767	2.7710	2.5565	3.7511	3.2000	2.1590	3.0574	2.4979	1.0991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.115	C1	C14	C11	109.722
C1	C14	H15	106.596	N2	C1	C14	178.801
C3	C14	C11	113.545	C3	C14	H15	108.549
H4	C3	H5	108.332	H4	C3	H6	108.666
H4	C3	C14	110.425	H5	C3	H6	108.347
H5	C3	C14	110.870	H6	C3	C14	110.134
C7	C11	H12	110.343	C7	C11	H13	109.677
C7	C11	C14	113.292	H8	C7	H9	107.705
H8	C7	H10	107.939	H8	C7	C11	111.153
H9	C7	H10	107.464	H9	C7	C11	110.334
H10	C7	C11	112.064	C11	C14	H15	108.050
H12	C11	H13	106.560	H12	C11	C14	108.455
H13	C11	C14	108.268

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

using model chemistry: B97D3/aug-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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Number	Element	Mulliken
1	C	0.371
2	N	-0.794
3	C	-0.548
4	H	0.164
5	H	0.075
6	H	0.149
7	C	-0.568
8	H	0.142
9	H	0.075
10	H	0.184
11	C	-0.094
12	H	0.092
13	H	0.054
14	C	0.600
15	H	0.098

	x	y	z	Total
	4.002	1.336	0.517	4.251
CHELPG
AIM
ESP

	x	y	z
x	12.364	0.491	0.237
y	0.491	9.710	0.100
z	0.237	0.100	8.452

<r²>	199.607
(<r²>)^1/2	14.128

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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