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	hartrees
Energy at 0K	-250.631647
Energy at 298.15K	-250.641174
HF Energy	-250.631647
Nuclear repulsion energy	219.961413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3024	16.12
2	A	3164	3014	19.33
3	A	3156	3007	32.93
4	A	3145	2996	37.95
5	A	3123	2975	3.76
6	A	3080	2934	14.27
7	A	3078	2932	26.51
8	A	3071	2925	1.08
9	A	3064	2919	24.19
10	A	2386	2273	15.31
11	A	1527	1455	4.86
12	A	1514	1442	10.22
13	A	1512	1440	13.83
14	A	1505	1433	9.34
15	A	1494	1423	0.49
16	A	1436	1368	4.19
17	A	1425	1357	7.97
18	A	1399	1333	0.82
19	A	1354	1290	1.13
20	A	1334	1271	2.74
21	A	1294	1233	0.39
22	A	1193	1136	2.27
23	A	1155	1100	0.34
24	A	1128	1074	6.41
25	A	1061	1011	1.71
26	A	1010	963	1.34
27	A	983	936	5.02
28	A	909	866	0.20
29	A	823	784	0.65
30	A	772	735	2.97
31	A	570	543	0.07
32	A	544	519	1.14
33	A	406	387	0.26
34	A	327	312	0.66
35	A	292	278	0.08
36	A	224	213	0.67
37	A	203	194	2.09
38	A	166	158	6.10
39	A	93	89	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	-0.291	0.116
N2	-2.589	-0.698	-0.090
C3	-0.035	1.651	-0.150
H4	-0.139	1.687	-1.238
H5	-0.804	2.291	0.289
H6	0.941	2.061	0.120
C7	2.311	-0.424	0.076
H8	2.460	-0.377	1.161
H9	2.987	-1.187	-0.319
H10	2.618	0.535	-0.350
C11	0.863	-0.768	-0.268
H12	0.724	-0.773	-1.355
H13	0.639	-1.782	0.080
C14	-0.162	0.205	0.358
H15	-0.023	0.200	1.447

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1576	2.4623	2.7689	2.6859	3.4077	3.8390	4.1206	4.6209	4.2502	2.4654	2.7303	2.6277	1.4707	2.0667
N2	1.1576		3.4708	3.6071	3.5016	4.4851	4.9109	5.2114	5.6024	5.3575	3.4574	3.5473	3.4089	2.6281	3.1233
C3	2.4623	3.4708		1.0940	1.0925	1.0920	3.1402	3.4719	4.1492	2.8847	2.5832	2.8117	3.5058	1.5380	2.1576
H4	2.7689	3.6071	1.0940		1.7718	1.7747	3.4910	4.0949	4.3448	3.1170	2.8238	2.6097	3.7914	2.1783	3.0716
H5	2.6859	3.5016	1.0925	1.7718		1.7680	4.1377	4.3048	5.1806	3.8987	3.5279	3.7981	4.3255	2.1835	2.5144
H6	3.4077	4.4851	1.0920	1.7747	1.7680		2.8384	3.0555	3.8642	2.3155	2.8569	3.2026	3.8550	2.1721	2.4805
C7	3.8390	4.9109	3.1402	3.4910	4.1377	2.8384		1.0955	1.0932	1.0935	1.5279	2.1658	2.1547	2.5675	2.7779
H8	4.1206	5.2114	3.4719	4.0949	4.3048	3.0555	1.0955		1.7671	1.7716	2.1779	3.0821	2.5413	2.8030	2.5648
H9	4.6209	5.6024	4.1492	4.3448	5.1806	3.8642	1.0932	1.7671		1.7619	2.1657	2.5234	2.4556	3.5090	3.7553
H10	4.2502	5.3575	2.8847	3.1170	3.8987	2.3155	1.0935	1.7716	1.7619		2.1877	2.5121	3.0778	2.8875	3.2114
C11	2.4654	3.4574	2.5832	2.8238	3.5279	2.8569	1.5279	2.1779	2.1657	2.1877		1.0963	1.0949	1.5457	2.1594
H12	2.7303	3.5473	2.8117	2.6097	3.7981	3.2026	2.1658	3.0821	2.5234	2.5121	1.0963		1.7563	2.1626	3.0590
H13	2.6277	3.4089	3.5058	3.7914	4.3255	3.8550	2.1547	2.5413	2.4556	3.0778	1.0949	1.7563		2.1598	2.4967
C14	1.4707	2.6281	1.5380	2.1783	2.1835	2.1721	2.5675	2.8030	3.5090	2.8875	1.5457	2.1626	2.1598		1.0978
H15	2.0667	3.1233	2.1576	3.0716	2.5144	2.4805	2.7779	2.5648	3.7553	3.2114	2.1594	3.0590	2.4967	1.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.828	C1	C14	C11	109.609
C1	C14	H15	106.236	N2	C1	C14	178.812
C3	C14	C11	113.796	C3	C14	H15	108.732
H4	C3	H5	108.258	H4	C3	H6	108.560
H4	C3	C14	110.583	H5	C3	H6	108.065
H5	C3	C14	111.081	H6	C3	C14	110.208
C7	C11	H12	110.152	C7	C11	H13	109.364
C7	C11	C14	113.298	H8	C7	H9	107.677
H8	C7	H10	108.055	H8	C7	C11	111.158
H9	C7	H10	107.366	H9	C7	C11	110.325
H10	C7	C11	112.077	C11	C14	H15	108.348
H12	C11	H13	106.557	H12	C11	C14	108.686
H13	C11	C14	108.550

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.052
2	N	-0.474
3	C	-0.503
4	H	0.176
5	H	0.177
6	H	0.166
7	C	-0.551
8	H	0.159
9	H	0.170
10	H	0.158
11	C	-0.236
12	H	0.172
13	H	0.171
14	C	0.274
15	H	0.193

	x	y	z	Total
	4.104	1.347	0.560	4.356
CHELPG
AIM
ESP

	x	y	z
x	11.146	0.555	0.294
y	0.555	8.584	0.122
z	0.294	0.122	7.583

<r²>	199.182
(<r²>)^1/2	14.113

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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