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	hartrees
Energy at 0K	-250.611383
Energy at 298.15K	-250.620819
Nuclear repulsion energy	219.765455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3030	15.45
2	A	3155	3024	16.10
3	A	3144	3013	30.75
4	A	3136	3005	31.42
5	A	3106	2977	5.39
6	A	3070	2942	13.57
7	A	3063	2936	24.63
8	A	3056	2929	15.86
9	A	3044	2917	3.43
10	A	2369	2271	11.56
11	A	1519	1455	3.50
12	A	1512	1449	9.09
13	A	1508	1445	6.56
14	A	1501	1439	9.37
15	A	1493	1431	0.25
16	A	1423	1364	2.80
17	A	1418	1359	5.67
18	A	1383	1326	0.35
19	A	1348	1292	1.32
20	A	1318	1264	2.38
21	A	1284	1231	1.25
22	A	1188	1138	2.51
23	A	1144	1097	0.19
24	A	1118	1071	6.21
25	A	1057	1013	1.27
26	A	1002	960	1.58
27	A	976	936	6.09
28	A	906	869	0.42
29	A	815	781	0.62
30	A	769	737	3.93
31	A	568	545	0.13
32	A	540	518	1.20
33	A	397	381	0.31
34	A	327	313	0.68
35	A	279	267	0.10
36	A	224	215	0.13
37	A	207	199	2.28
38	A	163	156	5.49
39	A	86	82	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.299	0.114
N2	-2.594	-0.696	-0.085
C3	-0.040	1.650	-0.148
H4	-0.156	1.693	-1.235
H5	-0.806	2.286	0.302
H6	0.938	2.060	0.113
C7	2.314	-0.423	0.080
H8	2.464	-0.398	1.165
H9	2.992	-1.176	-0.329
H10	2.622	0.546	-0.324
C11	0.869	-0.762	-0.273
H12	0.734	-0.761	-1.361
H13	0.639	-1.779	0.065
C14	-0.163	0.202	0.353
H15	-0.019	0.197	1.443

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1614	2.4616	2.7668	2.6892	3.4077	3.8367	4.1226	4.6191	4.2510	2.4645	2.7337	2.6186	1.4677	2.0663
N2	1.1614		3.4682	3.6025	3.4989	4.4846	4.9181	5.2190	5.6123	5.3673	3.4683	3.5646	3.4128	2.6290	3.1250
C3	2.4616	3.4682		1.0941	1.0928	1.0926	3.1443	3.4912	4.1492	2.8872	2.5804	2.8072	3.5016	1.5365	2.1552
H4	2.7668	3.6025	1.0941		1.7711	1.7744	3.5079	4.1231	4.3551	3.1405	2.8294	2.6134	3.7920	2.1787	3.0716
H5	2.6892	3.4989	1.0928	1.7711		1.7690	4.1374	4.3178	5.1784	3.8949	3.5254	3.7975	4.3209	2.1816	2.5080
H6	3.4077	4.4846	1.0926	1.7744	1.7690		2.8380	3.0781	3.8584	2.3057	2.8491	3.1890	3.8506	2.1724	2.4815
C7	3.8367	4.9181	3.1443	3.5079	4.1374	2.8380		1.0958	1.0939	1.0940	1.5260	2.1653	2.1551	2.5684	2.7717
H8	4.1226	5.2190	3.4912	4.1231	4.3178	3.0781	1.0958		1.7662	1.7702	2.1789	3.0839	2.5398	2.8141	2.5682
H9	4.6191	5.6123	4.1492	4.3551	5.1784	3.8584	1.0939	1.7662		1.7620	2.1646	2.5179	2.4611	3.5101	3.7544
H10	4.2510	5.3673	2.8872	3.1405	3.8949	2.3057	1.0940	1.7702	1.7620		2.1885	2.5200	3.0806	2.8863	3.1969
C11	2.4645	3.4683	2.5804	2.8294	3.5254	2.8491	1.5260	2.1789	2.1646	2.1885		1.0967	1.0956	1.5447	2.1571
H12	2.7337	3.5646	2.8072	2.6134	3.7975	3.1890	2.1653	3.0839	2.5179	2.5200	1.0967		1.7549	2.1613	3.0577
H13	2.6186	3.4128	3.5016	3.7920	4.3209	3.8506	2.1551	2.5398	2.4611	3.0806	1.0956	1.7549		2.1568	2.4972
C14	1.4677	2.6290	1.5365	2.1787	2.1816	2.1724	2.5684	2.8141	3.5101	2.8863	1.5447	2.1613	2.1568		1.0995
H15	2.0663	3.1250	2.1552	3.0716	2.5080	2.4815	2.7717	2.5682	3.7544	3.1969	2.1571	3.0577	2.4972	1.0995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.025	C1	C14	C11	109.765
C1	C14	H15	106.312	N2	C1	C14	179.506
C3	C14	C11	113.746	C3	C14	H15	108.556
H4	C3	H5	108.167	H4	C3	H6	108.477
H4	C3	C14	110.713	H5	C3	H6	108.085
H5	C3	C14	111.011	H6	C3	C14	110.296
C7	C11	H12	110.229	C7	C11	H13	109.493
C7	C11	C14	113.530	H8	C7	H9	107.522
H8	C7	H10	107.877	H8	C7	C11	111.366
H9	C7	H10	107.281	H9	C7	C11	110.335
H10	C7	C11	112.250	C11	C14	H15	108.144
H12	C11	H13	106.353	H12	C11	C14	108.628
H13	C11	C14	108.341

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

using model chemistry: B3PW91/6-31G**

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	0.356
2	N	-0.494
3	C	-0.381
4	H	0.150
5	H	0.154
6	H	0.143
7	C	-0.398
8	H	0.134
9	H	0.142
10	H	0.137
11	C	-0.232
12	H	0.144
13	H	0.149
14	C	-0.177
15	H	0.174

	x	y	z	Total
	3.865	1.314	0.486	4.111
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	199.033
(<r²>)^1/2	14.108

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

using model chemistry: B3PW91/6-31G**

States and conformations

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