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	hartrees
Energy at 0K	-43.551409
Energy at 298.15K	-43.560694
Nuclear repulsion energy	119.001930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3030	32.29
2	A	3134	3027	38.99
3	A	3123	3016	74.60
4	A	3113	3007	49.10
5	A	3094	2988	3.72
6	A	3059	2954	14.18
7	A	3057	2952	34.63
8	A	3051	2947	4.90
9	A	3044	2940	26.10
10	A	2332	2252	17.95
11	A	1512	1460	2.98
12	A	1505	1454	11.76
13	A	1500	1448	6.87
14	A	1495	1444	11.08
15	A	1486	1435	0.14
16	A	1415	1366	2.13
17	A	1411	1363	4.36
18	A	1372	1325	1.04
19	A	1336	1290	1.32
20	A	1306	1261	3.32
21	A	1270	1226	1.72
22	A	1172	1132	2.81
23	A	1130	1092	0.22
24	A	1103	1065	7.91
25	A	1036	1000	1.71
26	A	985	952	0.58
27	A	963	930	7.56
28	A	886	855	0.16
29	A	799	771	1.18
30	A	752	726	4.86
31	A	549	531	0.49
32	A	521	503	1.62
33	A	385	372	0.26
34	A	315	304	0.23
35	A	276	267	0.06
36	A	218	211	0.06
37	A	199	192	1.82
38	A	159	154	4.68
39	A	82	79	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.599	-0.353	0.128
N2	-2.681	-0.773	-0.087
C3	-0.144	1.643	-0.147
H4	-0.272	1.673	-1.242
H5	-0.927	2.267	0.311
H6	0.836	2.080	0.104
C7	2.284	-0.400	0.078
H8	2.433	-0.378	1.173
H9	2.981	-1.145	-0.340
H10	2.569	0.585	-0.326
C11	0.824	-0.774	-0.280
H12	0.684	-0.762	-1.375
H13	0.618	-1.805	0.056
C14	-0.226	0.179	0.372
H15	-0.078	0.175	1.467

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1798	2.4855	2.7829	2.7115	3.4426	3.8833	4.1649	4.6720	4.2970	2.4935	2.7642	2.6512	1.4930	2.0936
N2	1.1798		3.5035	3.6219	3.5319	4.5323	4.9810	5.2809	5.6800	5.4283	3.5105	3.6033	3.4597	2.6727	3.1754
C3	2.4855	3.5035		1.1029	1.1020	1.1018	3.1806	3.5299	4.1924	2.9172	2.6072	2.8245	3.5366	1.5553	2.1826
H4	2.7829	3.6219	1.1029		1.7873	1.7901	3.5462	4.1658	4.3983	3.1778	2.8496	2.6203	3.8180	2.2003	3.1018
H5	2.7115	3.5319	1.1020	1.7873		1.7855	4.1810	4.3619	5.2296	3.9321	3.5596	3.8236	4.3630	2.2040	2.5366
H6	3.4426	4.5323	1.1018	1.7901	1.7855		2.8718	3.1194	3.8988	2.3284	2.8800	3.2075	3.8911	2.1940	2.5148
C7	3.8833	4.9810	3.1806	3.5462	4.1810	2.8718		1.1051	1.1031	1.1031	1.5483	2.1909	2.1786	2.5920	2.7997
H8	4.1649	5.2809	3.5299	4.1658	4.3619	3.1194	1.1051		1.7832	1.7867	2.2033	3.1138	2.5641	2.8314	2.5877
H9	4.6720	5.6800	4.1924	4.3983	5.2296	3.8988	1.1031	1.7832		1.7793	2.1894	2.5483	2.4852	3.5421	3.7908
H10	4.2970	5.4283	2.9172	3.1778	3.9321	2.3284	1.1031	1.7867	1.7793		2.2129	2.5439	3.1092	2.9095	3.2239
C11	2.4935	3.5105	2.6072	2.8496	3.5596	2.8800	1.5483	2.2033	2.1894	2.2129		1.1039	1.1034	1.5611	2.1835
H12	2.7642	3.6033	2.8245	2.6203	3.8236	3.2075	2.1909	3.1138	2.5483	2.5439	1.1039		1.7721	2.1834	3.0881
H13	2.6512	3.4597	3.5366	3.8180	4.3630	3.8911	2.1786	2.5641	2.4852	3.1092	1.1034	1.7721		2.1788	2.5284
C14	1.4930	2.6727	1.5553	2.2003	2.2040	2.1940	2.5920	2.8314	3.5421	2.9095	1.5611	2.1834	2.1788		1.1045
H15	2.0936	3.1754	2.1826	3.1018	2.5366	2.5148	2.7997	2.5877	3.7908	3.2239	2.1835	3.0881	2.5284	1.1045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.232	C1	C14	C11	109.440
C1	C14	H15	106.463	N2	C1	C14	178.922
C3	C14	C11	113.562	C3	C14	H15	109.109
H4	C3	H5	108.309	H4	C3	H6	108.575
H4	C3	C14	110.580	H5	C3	H6	108.232
H5	C3	C14	110.921	H6	C3	C14	110.147
C7	C11	H12	110.264	C7	C11	H13	109.338
C7	C11	C14	112.938	H8	C7	H9	107.711
H8	C7	H10	108.019	H8	C7	C11	111.169
H9	C7	H10	107.515	H9	C7	C11	110.196
H10	C7	C11	112.056	C11	C14	H15	108.791
H12	C11	H13	106.804	H12	C11	C14	108.810
H13	C11	C14	108.486

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

using model chemistry: B3LYP/CEP-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.627
2	N	0.369
3	C	-0.538
4	H	0.163
5	H	0.186
6	H	0.174
7	C	-0.426
8	H	0.137
9	H	0.189
10	H	0.140
11	C	-0.294
12	H	0.150
13	H	0.165
14	C	0.049
15	H	0.162

	x	y	z	Total
	3.988	1.418	0.525	4.265
CHELPG
AIM
ESP

	x	y	z
x	10.565	0.588	0.271
y	0.588	7.880	0.080
z	0.271	0.080	6.730

<r²>	163.181
(<r²>)^1/2	12.774

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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