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	hartrees
Energy at 0K	-42.250514
Energy at 298.15K	-42.260323
Nuclear repulsion energy	119.969384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	2979	42.16
2	A	3255	2970	56.29
3	A	3244	2960	91.57
4	A	3232	2949	62.27
5	A	3213	2932	3.66
6	A	3186	2907	9.21
7	A	3168	2891	11.99
8	A	3161	2884	34.99
9	A	3144	2869	43.09
10	A	2465	2249	20.18
11	A	1650	1506	3.13
12	A	1646	1502	11.93
13	A	1638	1495	7.76
14	A	1634	1491	10.03
15	A	1630	1488	0.55
16	A	1561	1425	5.35
17	A	1557	1420	5.29
18	A	1518	1385	2.04
19	A	1470	1341	1.67
20	A	1448	1322	2.84
21	A	1403	1280	0.55
22	A	1302	1188	2.68
23	A	1245	1136	0.72
24	A	1223	1116	11.44
25	A	1123	1025	2.65
26	A	1082	987	0.67
27	A	1057	965	5.29
28	A	954	871	2.00
29	A	878	801	1.99
30	A	821	749	3.54
31	A	613	559	0.32
32	A	576	526	2.66
33	A	423	386	0.70
34	A	346	316	0.81
35	A	293	267	0.40
36	A	220	200	1.83
37	A	217	198	0.32
38	A	181	165	6.01
39	A	89	81	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.597	-0.358	0.118
N2	-2.656	-0.775	-0.080
C3	-0.147	1.640	-0.144
H4	-0.254	1.679	-1.224
H5	-0.930	2.248	0.297
H6	0.808	2.078	0.123
C7	2.275	-0.399	0.081
H8	2.416	-0.360	1.159
H9	2.958	-1.146	-0.315
H10	2.568	0.562	-0.332
C11	0.822	-0.768	-0.278
H12	0.693	-0.759	-1.358
H13	0.620	-1.782	0.053
C14	-0.231	0.180	0.364
H15	-0.086	0.175	1.441

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1558	2.4825	2.7839	2.6953	3.4229	3.8726	4.1462	4.6426	4.2889	2.4858	2.7536	2.6364	1.4886	2.0778
N2	1.1558		3.4837	3.6195	3.5016	4.4928	4.9484	5.2383	5.6311	5.3985	3.4844	3.5844	3.4304	2.6444	3.1342
C3	2.4825	3.4837		1.0858	1.0847	1.0839	3.1738	3.5023	4.1745	2.9271	2.5989	2.8171	3.5128	1.5485	2.1591
H4	2.7839	3.6195	1.0858		1.7584	1.7610	3.5233	4.1186	4.3725	3.1632	2.8350	2.6190	3.7912	2.1836	3.0642
H5	2.6953	3.5016	1.0847	1.7584		1.7552	4.1620	4.3290	5.1963	3.9335	3.5346	3.7964	4.3247	2.1841	2.5132
H6	3.4229	4.4928	1.0839	1.7610	1.7552		2.8784	3.0984	3.8987	2.3667	2.8734	3.2023	3.8651	2.1772	2.4813
C7	3.8726	4.9484	3.1738	3.5233	4.1620	2.8784		1.0880	1.0862	1.0856	1.5411	2.1687	2.1572	2.5872	2.7851
H8	4.1462	5.2383	3.5023	4.1186	4.3290	3.0984	1.0880		1.7553	1.7593	2.1845	3.0763	2.5439	2.8160	2.5748
H9	4.6426	5.6311	4.1745	4.3725	5.1963	3.8987	1.0862	1.7553		1.7512	2.1688	2.5234	2.4504	3.5189	3.7541
H10	4.2889	5.3985	2.9271	3.1632	3.9335	2.3667	1.0856	1.7593	1.7512		2.1947	2.5127	3.0718	2.9091	3.2154
C11	2.4858	3.4844	2.5989	2.8350	3.5346	2.8734	1.5411	2.1845	2.1688	2.1947		1.0872	1.0864	1.5552	2.1613
H12	2.7536	3.5844	2.8171	2.6190	3.7964	3.2023	2.1687	3.0763	2.5234	2.5127	1.0872		1.7440	2.1676	3.0519
H13	2.6364	3.4304	3.5128	3.7912	4.3247	3.8651	2.1572	2.5439	2.4504	3.0718	1.0864	1.7440		2.1610	2.5016
C14	1.4886	2.6444	1.5485	2.1836	2.1841	2.1772	2.5872	2.8160	3.5189	2.9091	1.5552	2.1676	2.1610		1.0869
H15	2.0778	3.1342	2.1591	3.0642	2.5132	2.4813	2.7851	2.5748	3.7541	3.2154	2.1613	3.0519	2.5016	1.0869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.629	C1	C14	C11	109.483
C1	C14	H15	106.514	N2	C1	C14	179.628
C3	C14	C11	113.723	C3	C14	H15	108.757
H4	C3	H5	108.222	H4	C3	H6	108.509
H4	C3	C14	110.752	H5	C3	H6	108.066
H5	C3	C14	110.852	H6	C3	C14	110.350
C7	C11	H12	109.995	C7	C11	H13	109.141
C7	C11	C14	113.349	H8	C7	H9	107.668
H8	C7	H10	108.069	H8	C7	C11	111.205
H9	C7	H10	107.479	H9	C7	C11	110.065
H10	C7	C11	112.173	C11	C14	H15	108.475
H12	C11	H13	106.716	H12	C11	C14	108.939
H13	C11	C14	108.475

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

using model chemistry: HF/CEP-121G

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	-0.353
2	N	0.148
3	C	-0.510
4	H	0.159
5	H	0.170
6	H	0.171
7	C	-0.486
8	H	0.145
9	H	0.161
10	H	0.152
11	C	-0.229
12	H	0.142
13	H	0.157
14	C	0.004
15	H	0.169

	x	y	z	Total
	4.225	1.547	0.565	4.535
CHELPG
AIM
ESP

	x	y	z
x	9.945	0.568	0.263
y	0.568	7.748	0.121
z	0.263	0.121	6.952

<r²>	162.542
(<r²>)^1/2	12.749

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

using model chemistry: HF/CEP-121G

States and conformations

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