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	hartrees
Energy at 0K	-250.447745
Energy at 298.15K	-250.457017
HF Energy	-250.447745
Nuclear repulsion energy	219.405183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3031	13.19
2	A	3060	3023	14.93
3	A	3050	3013	25.82
4	A	3042	3005	29.91
5	A	3011	2975	3.97
6	A	2985	2949	13.03
7	A	2976	2940	26.78
8	A	2971	2935	9.11
9	A	2946	2910	2.79
10	A	2261	2233	11.50
11	A	1459	1441	3.40
12	A	1453	1436	11.18
13	A	1448	1431	6.64
14	A	1442	1425	9.37
15	A	1434	1417	0.31
16	A	1364	1348	3.12
17	A	1357	1340	6.48
18	A	1327	1311	0.20
19	A	1295	1280	1.09
20	A	1271	1255	2.01
21	A	1238	1223	0.77
22	A	1146	1132	2.05
23	A	1102	1089	0.26
24	A	1080	1067	4.23
25	A	1024	1011	1.45
26	A	967	955	2.27
27	A	944	933	5.20
28	A	877	867	1.02
29	A	789	780	0.54
30	A	746	737	3.54
31	A	555	548	0.06
32	A	526	520	0.91
33	A	384	379	0.16
34	A	317	313	0.47
35	A	264	261	0.13
36	A	217	214	0.19
37	A	199	197	1.93
38	A	159	157	5.04
39	A	80	79	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	-0.291	0.125
N2	-2.586	-0.715	-0.090
C3	-0.044	1.660	-0.150
H4	-0.166	1.699	-1.241
H5	-0.812	2.300	0.302
H6	0.939	2.072	0.106
C7	2.316	-0.430	0.081
H8	2.463	-0.411	1.171
H9	2.994	-1.189	-0.331
H10	2.631	0.542	-0.320
C11	0.866	-0.761	-0.276
H12	0.730	-0.752	-1.369
H13	0.630	-1.782	0.057
C14	-0.164	0.209	0.356
H15	-0.013	0.203	1.449

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1645	2.4635	2.7691	2.6931	3.4128	3.8416	4.1225	4.6278	4.2597	2.4669	2.7413	2.6195	1.4667	2.0683
N2	1.1645		3.4790	3.6068	3.5201	4.4980	4.9136	5.2131	5.6058	5.3713	3.4572	3.5540	3.3921	2.6308	3.1355
C3	2.4635	3.4790		1.0983	1.0969	1.0966	3.1615	3.5101	4.1693	2.9045	2.5894	2.8111	3.5138	1.5411	2.1637
H4	2.7691	3.6068	1.0983		1.7777	1.7819	3.5276	4.1451	4.3769	3.1640	2.8368	2.6129	3.7997	2.1839	3.0820
H5	2.6931	3.5201	1.0969	1.7777		1.7760	4.1576	4.3388	5.2019	3.9152	3.5380	3.8057	4.3362	2.1895	2.5197
H6	3.4128	4.4980	1.0966	1.7819	1.7760		2.8567	3.1021	3.8799	2.3210	2.8600	3.1933	3.8672	2.1793	2.4909
C7	3.8416	4.9136	3.1615	3.5276	4.1576	2.8567		1.1000	1.0980	1.0978	1.5301	2.1733	2.1612	2.5756	2.7747
H8	4.1225	5.2131	3.5101	4.1451	4.3388	3.1021	1.1000		1.7733	1.7774	2.1839	3.0939	2.5459	2.8192	2.5663
H9	4.6278	5.6058	4.1693	4.3769	5.2019	3.8799	1.0980	1.7733		1.7688	2.1719	2.5292	2.4680	3.5212	3.7620
H10	4.2597	5.3713	2.9045	3.1640	3.9152	2.3210	1.0978	1.7774	1.7688		2.1945	2.5279	3.0898	2.8943	3.1995
C11	2.4669	3.4572	2.5894	2.8368	3.5380	2.8600	1.5301	2.1839	2.1719	2.1945		1.1009	1.0997	1.5492	2.1633
H12	2.7413	3.5540	2.8111	2.6129	3.8057	3.1933	2.1733	3.0939	2.5292	2.5279	1.1009		1.7615	2.1669	3.0669
H13	2.6195	3.3921	3.5138	3.7997	4.3362	3.8672	2.1612	2.5459	2.4680	3.0898	1.0997	1.7615		2.1645	2.5090
C14	1.4667	2.6308	1.5411	2.1839	2.1895	2.1793	2.5756	2.8192	3.5212	2.8943	1.5492	2.1669	2.1645		1.1039
H15	2.0683	3.1355	2.1637	3.0820	2.5197	2.4909	2.7747	2.5663	3.7620	3.1995	2.1633	3.0669	2.5090	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.957	C1	C14	C11	109.736
C1	C14	H15	106.284	N2	C1	C14	177.872
C3	C14	C11	113.842	C3	C14	H15	108.647
H4	C3	H5	108.161	H4	C3	H6	108.551
H4	C3	C14	110.548	H5	C3	H6	108.132
H5	C3	C14	111.078	H6	C3	C14	110.284
C7	C11	H12	110.328	C7	C11	H13	109.446
C7	C11	C14	113.526	H8	C7	H9	107.565
H8	C7	H10	107.937	H8	C7	C11	111.217
H9	C7	H10	107.328	H9	C7	C11	110.390
H10	C7	C11	112.204	C11	C14	H15	108.075
H12	C11	H13	106.353	H12	C11	C14	108.518
H13	C11	C14	108.403

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.357
2	N	0.058
3	C	-0.263
4	H	0.090
5	H	0.101
6	H	0.085
7	C	-0.267
8	H	0.078
9	H	0.090
10	H	0.082
11	C	-0.098
12	H	0.070
13	H	0.087
14	C	0.179
15	H	0.064

	x	y	z	Total
	3.947	1.327	0.488	4.192
CHELPG
AIM
ESP

	x	y	z
x	12.041	0.488	0.237
y	0.488	9.348	0.104
z	0.237	0.104	8.102

<r²>	200.124
(<r²>)^1/2	14.147

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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