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	hartrees
Energy at 0K	-249.118377
Energy at 298.15K	-249.128216
Nuclear repulsion energy	221.174373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	2961	29.59
2	A	3241	2949	35.15
3	A	3232	2941	62.89
4	A	3221	2931	46.28
5	A	3201	2913	3.45
6	A	3181	2895	8.32
7	A	3175	2890	13.84
8	A	3168	2883	13.60
9	A	3160	2876	26.76
10	A	2579	2347	19.26
11	A	1628	1482	2.19
12	A	1625	1479	7.92
13	A	1616	1471	5.25
14	A	1613	1468	7.96
15	A	1607	1463	0.31
16	A	1545	1406	3.65
17	A	1544	1405	1.25
18	A	1511	1375	1.07
19	A	1469	1337	1.85
20	A	1436	1307	4.48
21	A	1395	1270	1.37
22	A	1289	1173	2.42
23	A	1229	1119	0.19
24	A	1209	1101	6.47
25	A	1109	1009	1.76
26	A	1067	972	0.20
27	A	1042	948	2.94
28	A	949	864	0.54
29	A	868	790	1.06
30	A	817	744	2.65
31	A	625	569	0.28
32	A	583	531	1.66
33	A	423	385	0.33
34	A	353	321	1.60
35	A	298	271	0.31
36	A	231	210	0.12
37	A	224	204	2.97
38	A	182	165	7.30
39	A	94	85	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	-0.313	0.111
N2	-2.560	-0.707	-0.083
C3	-0.063	1.649	-0.147
H4	-0.173	1.690	-1.224
H5	-0.838	2.261	0.295
H6	0.894	2.075	0.117
C7	2.313	-0.415	0.081
H8	2.456	-0.389	1.156
H9	2.979	-1.167	-0.321
H10	2.621	0.542	-0.321
C11	0.868	-0.751	-0.275
H12	0.740	-0.745	-1.352
H13	0.645	-1.758	0.057
C14	-0.160	0.204	0.354
H15	-0.027	0.197	1.430

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1279	2.4578	2.7585	2.6692	3.3968	3.8352	4.1133	4.6013	4.2514	2.4599	2.7274	2.6050	1.4756	2.0578
N2	1.1279		3.4334	3.5696	3.4520	4.4400	4.8840	5.1770	5.5635	5.3345	3.4340	3.5353	3.3763	2.6035	3.0866
C3	2.4578	3.4334		1.0831	1.0817	1.0809	3.1548	3.4923	4.1490	2.9084	2.5775	2.7977	3.4858	1.5325	2.1439
H4	2.7585	3.5696	1.0831		1.7533	1.7568	3.5084	4.1106	4.3487	3.1524	2.8183	2.6035	3.7680	2.1674	3.0484
H5	2.6692	3.4520	1.0817	1.7533		1.7510	4.1387	4.3143	5.1672	3.9111	3.5082	3.7731	4.2906	2.1664	2.4912
H6	3.3968	4.4400	1.0809	1.7568	1.7510		2.8658	3.0969	3.8798	2.3506	2.8537	3.1841	3.8422	2.1613	2.4696
C7	3.8352	4.8840	3.1548	3.5084	4.1387	2.8658		1.0849	1.0829	1.0825	1.5250	2.1532	2.1413	2.5638	2.7688
H8	4.1133	5.1770	3.4923	4.1106	4.3143	3.0969	1.0849		1.7501	1.7538	2.1681	3.0601	2.5227	2.8005	2.5658
H9	4.6013	5.5635	4.1490	4.3487	5.1672	3.8798	1.0829	1.7501		1.7459	2.1521	2.5010	2.4373	3.4921	3.7371
H10	4.2514	5.3345	2.9084	3.1524	3.9111	2.3506	1.0825	1.7538	1.7459		2.1783	2.5014	3.0554	2.8821	3.1931
C11	2.4599	3.4340	2.5775	2.8183	3.5082	2.8537	1.5250	2.1681	2.1521	2.1783		1.0847	1.0834	1.5382	2.1466
H12	2.7274	3.5353	2.7977	2.6035	3.7731	3.1841	2.1532	3.0601	2.5010	2.5014	1.0847		1.7376	2.1497	3.0358
H13	2.6050	3.3763	3.4858	3.7680	4.2906	3.8422	2.1413	2.5227	2.4373	3.0554	1.0834	1.7376		2.1419	2.4824
C14	1.4756	2.6035	1.5325	2.1674	2.1664	2.1613	2.5638	2.8005	3.4921	2.8821	1.5382	2.1497	2.1419		1.0846
H15	2.0578	3.0866	2.1439	3.0484	2.4912	2.4696	2.7688	2.5658	3.7371	3.1931	2.1466	3.0358	2.4824	1.0846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.572	C1	C14	C11	109.395
C1	C14	H15	105.976	N2	C1	C14	179.553
C3	C14	C11	114.148	C3	C14	H15	108.805
H4	C3	H5	108.176	H4	C3	H6	108.555
H4	C3	C14	110.748	H5	C3	H6	108.124
H5	C3	C14	110.753	H6	C3	C14	110.398
C7	C11	H12	110.048	C7	C11	H13	109.184
C7	C11	C14	113.646	H8	C7	H9	107.667
H8	C7	H10	108.025	H8	C7	C11	111.228
H9	C7	H10	107.465	H9	C7	C11	110.067
H10	C7	C11	112.205	C11	C14	H15	108.618
H12	C11	H13	106.529	H12	C11	C14	108.857
H13	C11	C14	108.320

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

using model chemistry: HF/cc-pVTZ

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	CHELPG	ESP
1	C	-0.084	0.236	0.209
2	N	-0.105	-0.484	-0.465
3	C	-0.294	-0.198	-0.360
4	H	0.109	0.058	0.111
5	H	0.124	0.057	0.109
6	H	0.109	0.048	0.091
7	C	-0.312	-0.170	-0.207
8	H	0.095	0.035	0.050
9	H	0.118	0.055	0.068
10	H	0.099	0.038	0.054
11	C	-0.170	0.085	0.012
12	H	0.113	-0.009	0.031
13	H	0.121	-0.013	0.017
14	C	-0.067	0.274	0.249
15	H	0.145	-0.013	0.030

	x	y	z	Total
	4.115	1.439	0.537	4.393
CHELPG
AIM
ESP	4.133	1.453	0.529	4.412

	x	y	z
x	10.402	0.412	0.207
y	0.412	8.304	0.091
z	0.207	0.091	7.300

<r²>	198.128
(<r²>)^1/2	14.076

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

using model chemistry: HF/cc-pVTZ

States and conformations

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