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	hartrees
Energy at 0K	-250.578696
Energy at 298.15K	-250.588099
Nuclear repulsion energy	220.741835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3030	13.23
2	A	3157	3023	14.01
3	A	3147	3014	25.59
4	A	3139	3006	29.61
5	A	3109	2977	3.96
6	A	3070	2940	11.57
7	A	3066	2936	21.77
8	A	3057	2928	13.77
9	A	3047	2918	2.83
10	A	2376	2276	11.37
11	A	1502	1438	2.23
12	A	1497	1433	7.43
13	A	1493	1429	5.47
14	A	1486	1423	9.48
15	A	1476	1414	0.38
16	A	1404	1344	2.14
17	A	1399	1340	4.64
18	A	1370	1312	0.23
19	A	1338	1281	1.41
20	A	1307	1251	3.24
21	A	1273	1219	1.58
22	A	1181	1131	2.20
23	A	1144	1096	0.17
24	A	1111	1064	4.48
25	A	1058	1013	1.34
26	A	997	954	1.93
27	A	966	925	4.16
28	A	906	867	0.43
29	A	810	776	0.33
30	A	764	732	3.48
31	A	571	547	0.14
32	A	541	518	1.16
33	A	390	373	0.29
34	A	322	309	0.92
35	A	276	265	0.11
36	A	216	207	0.15
37	A	204	195	2.44
38	A	162	156	5.61
39	A	83	79	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.518	-0.291	0.114
N2	-2.586	-0.680	-0.090
C3	-0.025	1.638	-0.149
H4	-0.133	1.675	-1.235
H5	-0.787	2.281	0.291
H6	0.954	2.037	0.116
C7	2.299	-0.420	0.074
H8	2.452	-0.376	1.156
H9	2.979	-1.174	-0.326
H10	2.596	0.544	-0.345
C11	0.858	-0.770	-0.265
H12	0.715	-0.779	-1.350
H13	0.632	-1.780	0.085
C14	-0.163	0.199	0.357
H15	-0.019	0.195	1.444

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1545	2.4530	2.7573	2.6797	3.3959	3.8196	4.1056	4.6042	4.2226	2.4535	2.7143	2.6156	1.4616	2.0624
N2	1.1545		3.4543	3.5880	3.4856	4.4674	4.8944	5.1984	5.5917	5.3300	3.4493	3.5342	3.4047	2.6161	3.1159
C3	2.4530	3.4543		1.0919	1.0904	1.0904	3.1117	3.4489	4.1181	2.8464	2.5669	2.7977	3.4883	1.5313	2.1491
H4	2.7573	3.5880	1.0919		1.7680	1.7716	3.4663	4.0752	4.3157	3.0847	2.8106	2.5985	3.7769	2.1712	3.0628
H5	2.6797	3.4856	1.0904	1.7680		1.7672	4.1067	4.2780	5.1480	3.8556	3.5107	3.7832	4.3072	2.1750	2.5040
H6	3.3959	4.4674	1.0904	1.7716	1.7672		2.8009	3.0248	3.8215	2.2662	2.8343	3.1835	3.8312	2.1644	2.4705
C7	3.8196	4.8944	3.1117	3.4663	4.1067	2.8009		1.0936	1.0915	1.0919	1.5213	2.1602	2.1523	2.5538	2.7618
H8	4.1056	5.1984	3.4489	4.0752	4.2780	3.0248	1.0936		1.7639	1.7668	2.1716	3.0757	2.5365	2.7938	2.5523
H9	4.6042	5.5917	4.1181	4.3157	5.1480	3.8215	1.0915	1.7639		1.7599	2.1601	2.5161	2.4593	3.4958	3.7411
H10	4.2226	5.3300	2.8464	3.0847	3.8556	2.2662	1.0919	1.7668	1.7599		2.1798	2.5090	3.0732	2.8670	3.1872
C11	2.4535	3.4493	2.5669	2.8106	3.5107	2.8343	1.5213	2.1716	2.1601	2.1798		1.0943	1.0930	1.5385	2.1499
H12	2.7143	3.5342	2.7977	2.5985	3.7832	3.1835	2.1602	3.0757	2.5161	2.5090	1.0943		1.7517	2.1538	3.0486
H13	2.6156	3.4047	3.4883	3.7769	4.3072	3.8312	2.1523	2.5365	2.4593	3.0732	1.0930	1.7517		2.1499	2.4849
C14	1.4616	2.6161	1.5313	2.1712	2.1750	2.1644	2.5538	2.7938	3.4958	2.8670	1.5385	2.1538	2.1499		1.0967
H15	2.0624	3.1159	2.1491	3.0628	2.5040	2.4705	2.7618	2.5523	3.7411	3.1872	2.1499	3.0486	2.4849	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.065	C1	C14	C11	109.702
C1	C14	H15	106.576	N2	C1	C14	179.364
C3	C14	C11	113.475	C3	C14	H15	108.597
H4	C3	H5	108.212	H4	C3	H6	108.537
H4	C3	C14	110.608	H5	C3	H6	108.252
H5	C3	C14	110.993	H6	C3	C14	110.158
C7	C11	H12	110.293	C7	C11	H13	109.742
C7	C11	C14	113.156	H8	C7	H9	107.647
H8	C7	H10	107.884	H8	C7	C11	111.239
H9	C7	H10	107.423	H9	C7	C11	110.450
H10	C7	C11	112.010	C11	C14	H15	108.170
H12	C11	H13	106.418	H12	C11	C14	108.611
H13	C11	C14	108.380

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.288
2	N	-0.338
3	C	-0.412
4	H	0.148
5	H	0.151
6	H	0.139
7	C	-0.421
8	H	0.131
9	H	0.138
10	H	0.135
11	C	-0.201
12	H	0.132
13	H	0.136
14	C	-0.169
15	H	0.143

	x	y	z	Total
	3.831	1.265	0.495	4.064
CHELPG
AIM
ESP

	x	y	z
x	10.414	0.430	0.227
y	0.430	8.007	0.097
z	0.227	0.097	6.980

<r²>	197.167
(<r²>)^1/2	14.042

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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