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	hartrees
Energy at 0K	-250.531118
Energy at 298.15K	-250.540452
HF Energy	-250.531118
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3038	22.35
2	A	3090	3029	23.88
3	A	3078	3017	45.61
4	A	3068	3008	41.24
5	A	3039	2979	7.51
6	A	3011	2952	16.86
7	A	3000	2941	32.92
8	A	2994	2936	17.49
9	A	2973	2914	6.69
10	A	2283	2238	9.34
11	A	1516	1487	2.36
12	A	1507	1477	7.50
13	A	1503	1473	5.94
14	A	1496	1467	7.39
15	A	1487	1457	0.14
16	A	1414	1387	1.16
17	A	1407	1379	3.69
18	A	1367	1340	0.95
19	A	1332	1306	1.22
20	A	1308	1282	3.87
21	A	1273	1248	1.64
22	A	1173	1150	2.30
23	A	1118	1097	0.21
24	A	1106	1084	6.01
25	A	1030	1010	0.93
26	A	983	964	0.67
27	A	965	946	5.55
28	A	886	868	0.45
29	A	804	788	0.90
30	A	756	742	2.81
31	A	555	544	0.12
32	A	528	518	0.97
33	A	394	387	0.20
34	A	320	313	0.51
35	A	293	287	0.12
36	A	221	217	0.11
37	A	201	197	2.21
38	A	157	154	5.10
39	A	79	78	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.293	0.121
N2	-2.609	-0.689	-0.096
C3	-0.028	1.653	-0.152
H4	-0.129	1.682	-1.246
H5	-0.803	2.297	0.284
H6	0.953	2.060	0.121
C7	2.320	-0.422	0.071
H8	2.475	-0.362	1.160
H9	3.000	-1.191	-0.321
H10	2.621	0.539	-0.367
C11	0.866	-0.777	-0.263
H12	0.718	-0.789	-1.354
H13	0.641	-1.792	0.096
C14	-0.164	0.202	0.364
H15	-0.013	0.204	1.458

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1706	2.4719	2.7797	2.6944	3.4201	3.8516	4.1363	4.6384	4.2605	2.4735	2.7329	2.6375	1.4721	2.0811
N2	1.1706		3.4847	3.6180	3.5098	4.5046	4.9391	5.2462	5.6360	5.3788	3.4802	3.5577	3.4374	2.6426	3.1542
C3	2.4719	3.4847		1.0989	1.0976	1.0972	3.1419	3.4702	4.1582	2.8819	2.5913	2.8221	3.5179	1.5454	2.1658
H4	2.7797	3.6180	1.0989		1.7807	1.7838	3.4874	4.0916	4.3481	3.1050	2.8287	2.6144	3.8029	2.1869	3.0834
H5	2.6944	3.5098	1.0976	1.7807		1.7795	4.1466	4.3102	5.1962	3.9035	3.5403	3.8103	4.3405	2.1915	2.5267
H6	3.4201	4.5046	1.0972	1.7838	1.7795		2.8346	3.0430	3.8679	2.3095	2.8643	3.2173	3.8650	2.1815	2.4834
C7	3.8516	4.9391	3.1419	3.4874	4.1466	2.8346		1.1010	1.0991	1.0988	1.5335	2.1761	2.1672	2.5782	2.7855
H8	4.1363	5.2462	3.4702	4.0916	4.3102	3.0430	1.1010		1.7769	1.7791	2.1870	3.0966	2.5570	2.8127	2.5683
H9	4.6384	5.6360	4.1582	4.3481	5.1962	3.8679	1.0991	1.7769		1.7725	2.1747	2.5378	2.4698	3.5248	3.7671
H10	4.2605	5.3788	2.8819	3.1050	3.9035	2.3095	1.0988	1.7791	1.7725		2.1959	2.5222	3.0935	2.8990	3.2221
C11	2.4735	3.4802	2.5913	2.8287	3.5403	2.8643	1.5335	2.1870	2.1747	2.1959		1.1012	1.1002	1.5535	2.1672
H12	2.7329	3.5577	2.8221	2.6144	3.8103	3.2173	2.1761	3.0966	2.5378	2.5222	1.1012		1.7649	2.1709	3.0704
H13	2.6375	3.4374	3.5179	3.8029	4.3405	3.8650	2.1672	2.5570	2.4698	3.0935	1.1002	1.7649		2.1673	2.5031
C14	1.4721	2.6426	1.5454	2.1869	2.1915	2.1815	2.5782	2.8127	3.5248	2.8990	1.5535	2.1709	2.1673		1.1040
H15	2.0811	3.1542	2.1658	3.0834	2.5267	2.4834	2.7855	2.5683	3.7671	3.2221	2.1672	3.0704	2.5031	1.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.866	C1	C14	C11	109.692
C1	C14	H15	106.613	N2	C1	C14	177.354
C3	C14	C11	113.799	C3	C14	H15	108.517
H4	C3	H5	108.215	H4	C3	H6	108.548
H4	C3	C14	110.496	H5	C3	H6	108.155
H5	C3	C14	111.055	H6	C3	C14	110.287
C7	C11	H12	110.240	C7	C11	H13	109.392
C7	C11	C14	113.570	H8	C7	H9	107.678
H8	C7	H10	107.942	H8	C7	C11	111.149
H9	C7	H10	107.389	H9	C7	C11	110.374
H10	C7	C11	112.122	C11	C14	H15	108.082
H12	C11	H13	106.396	H12	C11	C14	108.566
H13	C11	C14	108.411

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

using model chemistry: B97D3/6-31G*

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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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	0.350
2	N	-0.477
3	C	-0.460
4	H	0.170
5	H	0.174
6	H	0.166
7	C	-0.466
8	H	0.153
9	H	0.163
10	H	0.159
11	C	-0.264
12	H	0.160
13	H	0.164
14	C	-0.173
15	H	0.182

	x	y	z	Total
	3.808	1.270	0.500	4.045
CHELPG
AIM
ESP

	x	y	z
x	10.459	0.525	0.279
y	0.525	7.821	0.122
z	0.279	0.122	6.811

<r²>	200.307
(<r²>)^1/2	14.153

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

using model chemistry: B97D3/6-31G*

States and conformations

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