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	hartrees
Energy at 0K	-248.920213
Energy at 298.15K	-248.930052
Nuclear repulsion energy	220.301430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2974	27.99
2	A	3282	2963	30.19
3	A	3272	2955	58.21
4	A	3261	2944	44.39
5	A	3237	2923	5.32
6	A	3207	2896	14.03
7	A	3202	2891	24.77
8	A	3195	2885	4.99
9	A	3190	2881	28.47
10	A	2541	2294	17.80
11	A	1668	1506	3.72
12	A	1663	1502	13.55
13	A	1657	1496	8.06
14	A	1653	1492	9.51
15	A	1648	1488	0.26
16	A	1587	1433	5.67
17	A	1580	1426	5.98
18	A	1535	1386	1.35
19	A	1484	1340	1.43
20	A	1472	1329	1.43
21	A	1424	1286	0.26
22	A	1317	1189	2.48
23	A	1252	1130	1.10
24	A	1242	1122	12.44
25	A	1123	1014	1.81
26	A	1098	991	1.75
27	A	1069	965	5.30
28	A	965	871	1.03
29	A	895	808	2.08
30	A	832	752	3.34
31	A	621	561	0.39
32	A	586	529	2.11
33	A	434	392	0.70
34	A	352	318	0.70
35	A	300	271	0.39
36	A	225	203	0.38
37	A	222	200	2.00
38	A	182	164	6.10
39	A	91	82	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	-0.306	0.115
N2	-2.584	-0.700	-0.082
C3	-0.048	1.651	-0.149
H4	-0.156	1.691	-1.226
H5	-0.815	2.275	0.292
H6	0.914	2.066	0.116
C7	2.317	-0.421	0.086
H8	2.452	-0.399	1.163
H9	2.988	-1.172	-0.313
H10	2.629	0.537	-0.311
C11	0.870	-0.756	-0.283
H12	0.746	-0.736	-1.361
H13	0.646	-1.768	0.037
C14	-0.164	0.201	0.355
H15	-0.014	0.195	1.431

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1473	2.4648	2.7671	2.6825	3.4021	3.8429	4.1136	4.6144	4.2591	2.4684	2.7422	2.6178	1.4713	2.0657
N2	1.1473		3.4582	3.5945	3.4818	4.4643	4.9111	5.1962	5.5959	5.3619	3.4596	3.5672	3.4031	2.6186	3.1141
C3	2.4648	3.4582		1.0833	1.0823	1.0815	3.1528	3.4889	4.1489	2.9041	2.5794	2.7928	3.4929	1.5394	2.1486
H4	2.7671	3.5945	1.0833		1.7547	1.7569	3.5069	4.1082	4.3493	3.1504	2.8162	2.5936	3.7687	2.1730	3.0528
H5	2.6825	3.4818	1.0823	1.7547		1.7504	4.1372	4.3103	5.1680	3.9042	3.5151	3.7735	4.3059	2.1749	2.5031
H6	3.4021	4.4643	1.0815	1.7569	1.7504		2.8556	3.0883	3.8693	2.3370	2.8509	3.1725	3.8441	2.1683	2.4685
C7	3.8429	4.9111	3.1528	3.5069	4.1372	2.8556		1.0853	1.0836	1.0830	1.5305	2.1588	2.1465	2.5717	2.7602
H8	4.1136	5.1962	3.4889	4.1082	4.3103	3.0883	1.0853		1.7504	1.7549	2.1732	3.0650	2.5305	2.8030	2.5505
H9	4.6144	5.5959	4.1489	4.3493	5.1680	3.8693	1.0836	1.7504		1.7462	2.1587	2.5123	2.4417	3.5023	3.7310
H10	4.2591	5.3619	2.9041	3.1504	3.9042	2.3370	1.0830	1.7549	1.7462		2.1831	2.5031	3.0600	2.8910	3.1837
C11	2.4684	3.4596	2.5794	2.8162	3.5151	2.8509	1.5305	2.1732	2.1587	2.1831		1.0853	1.0844	1.5466	2.1504
H12	2.7422	3.5672	2.7928	2.5936	3.7735	3.1725	2.1588	3.0650	2.5123	2.5031	1.0853		1.7406	2.1572	3.0402
H13	2.6178	3.4031	3.4929	3.7687	4.3059	3.8441	2.1465	2.5305	2.4417	3.0600	1.0844	1.7406		2.1520	2.4959
C14	1.4713	2.6186	1.5394	2.1730	2.1749	2.1683	2.5717	2.8030	3.5023	2.8910	1.5466	2.1572	2.1520		1.0865
H15	2.0657	3.1141	2.1486	3.0528	2.5031	2.4685	2.7602	2.5505	3.7310	3.1837	2.1504	3.0402	2.4959	1.0865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.887	C1	C14	C11	109.730
C1	C14	H15	106.763	N2	C1	C14	179.537
C3	C14	C11	113.409	C3	C14	H15	108.582
H4	C3	H5	108.239	H4	C3	H6	108.501
H4	C3	C14	110.693	H5	C3	H6	107.988
H5	C3	C14	110.902	H6	C3	C14	110.426
C7	C11	H12	110.074	C7	C11	H13	109.156
C7	C11	C14	113.387	H8	C7	H9	107.617
H8	C7	H10	108.069	H8	C7	C11	111.223
H9	C7	H10	107.412	H9	C7	C11	110.161
H10	C7	C11	112.171	C11	C14	H15	108.235
H12	C11	H13	106.688	H12	C11	C14	108.830
H13	C11	C14	108.477

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

using model chemistry: HF/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	CHELPG
1	C	0.133	0.366
2	N	-0.327	-0.529
3	C	-0.439	-0.133
4	H	0.174	0.044
5	H	0.180	0.045
6	H	0.173	0.046
7	C	-0.463	-0.143
8	H	0.156	0.036
9	H	0.169	0.045
10	H	0.161	0.034
11	C	-0.287	0.103
12	H	0.174	-0.008
13	H	0.181	-0.015
14	C	-0.203	0.093
15	H	0.217	0.016

	x	y	z	Total
	4.122	1.429	0.541	4.396
CHELPG	4.091	1.431	0.539	4.367
AIM
ESP

	x	y	z
x	9.445	0.530	0.271
y	0.530	7.190	0.110
z	0.271	0.110	6.413

<r²>	199.656
(<r²>)^1/2	14.130

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

using model chemistry: HF/6-31G

States and conformations

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