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	hartrees
Energy at 0K	-246.197972
Energy at 298.15K	-246.206950
Nuclear repulsion energy	217.742072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3115	0.48
2	A	3478	3115	0.36
3	A	3472	3109	0.13
4	A	3470	3107	0.10
5	A	3437	3078	0.05
6	A	3333	2985	0.18
7	A	3316	2970	1.26
8	A	3306	2960	0.07
9	A	3301	2956	0.40
10	A	2338	2094	6.47
11	A	1652	1480	5.56
12	A	1646	1474	7.42
13	A	1636	1465	6.03
14	A	1631	1461	12.50
15	A	1617	1448	1.96
16	A	1531	1371	4.07
17	A	1519	1360	5.56
18	A	1462	1309	0.70
19	A	1417	1269	1.15
20	A	1374	1230	2.21
21	A	1352	1210	1.50
22	A	1259	1128	2.44
23	A	1220	1092	0.64
24	A	1177	1054	8.50
25	A	1131	1013	3.75
26	A	1062	951	2.82
27	A	1037	928	11.46
28	A	960	860	1.36
29	A	859	769	2.01
30	A	817	731	8.20
31	A	557	499	0.46
32	A	538	482	1.55
33	A	402	360	0.62
34	A	322	288	0.18
35	A	267	239	0.19
36	A	216	193	0.17
37	A	197	176	0.86
38	A	159	142	2.69
39	A	76	68	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.277	0.124
N2	-2.658	-0.665	-0.089
C3	0.013	1.647	-0.156
H4	-0.135	1.676	-1.245
H5	-0.720	2.315	0.321
H6	1.026	2.008	0.076
C7	2.314	-0.441	0.086
H8	2.446	-0.459	1.179
H9	3.002	-1.175	-0.359
H10	2.592	0.558	-0.282
C11	0.865	-0.781	-0.288
H12	0.735	-0.745	-1.383
H13	0.625	-1.806	0.045
C14	-0.151	0.200	0.367
H15	0.016	0.194	1.466

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.2031	2.4876	2.7678	2.7252	3.4353	3.8566	4.1264	4.6536	4.2337	2.4903	2.7681	2.6514	1.4880	2.1077
N2	1.2031		3.5332	3.6311	3.5782	4.5543	4.9798	5.2628	5.6885	5.3935	3.5299	3.6323	3.4782	2.6910	3.2103
C3	2.4876	3.5332		1.1002	1.1001	1.0999	3.1162	3.4833	4.1155	2.8020	2.5766	2.7841	3.5129	1.5468	2.1769
H4	2.7678	3.6311	1.1002		1.7900	1.7897	3.5000	4.1345	4.3304	3.1003	2.8204	2.5765	3.7907	2.1860	3.0934
H5	2.7252	3.5782	1.1001	1.7900		1.7895	4.1050	4.2953	5.1470	3.7968	3.5308	3.7928	4.3439	2.1901	2.5196
H6	3.4353	4.5543	1.0999	1.7897	1.7895		2.7665	3.0522	3.7715	2.1636	2.8172	3.1294	3.8353	2.1764	2.4980
C7	3.8566	4.9798	3.1162	3.5000	4.1050	2.7665		1.1007	1.1003	1.0999	1.5349	2.1782	2.1722	2.5622	2.7542
H8	4.1264	5.2628	3.4833	4.1345	4.2953	3.0522	1.1007		1.7852	1.7855	2.1806	3.0941	2.5334	2.7994	2.5322
H9	4.6536	5.6885	4.1155	4.3304	5.1470	3.7715	1.1003	1.7852		1.7828	2.1739	2.5239	2.4914	3.5152	3.7572
H10	4.2337	5.3935	2.8020	3.1003	3.7968	2.1636	1.0999	1.7855	1.7828		2.1854	2.5216	3.0925	2.8409	3.1335
C11	2.4903	3.5299	2.5766	2.8204	3.5308	2.8172	1.5349	2.1806	2.1739	2.1854		1.1039	1.1039	1.5568	2.1785
H12	2.7681	3.6323	2.7841	2.5765	3.7928	3.1294	2.1782	3.0941	2.5239	2.5216	1.1039		1.7823	2.1779	3.0849
H13	2.6514	3.4782	3.5129	3.7907	4.3439	3.8353	2.1722	2.5334	2.4914	3.0925	1.1039	1.7823		2.1757	2.5286
C14	1.4880	2.6910	1.5468	2.1860	2.1901	2.1764	2.5622	2.7994	3.5152	2.8409	1.5568	2.1779	2.1757		1.1112
H15	2.1077	3.2103	2.1769	3.0934	2.5196	2.4980	2.7542	2.5322	3.7572	3.1335	2.1785	3.0849	2.5286	1.1112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.088	C1	C14	C11	109.729
C1	C14	H15	107.479	N2	C1	C14	179.225
C3	C14	C11	112.233	C3	C14	H15	108.857
H4	C3	H5	108.882	H4	C3	H6	108.869
H4	C3	C14	110.201	H5	C3	H6	108.855
H5	C3	C14	110.530	H6	C3	C14	109.469
C7	C11	H12	110.203	C7	C11	H13	109.729
C7	C11	C14	111.936	H8	C7	H9	108.405
H8	C7	H10	108.457	H8	C7	C11	110.577
H9	C7	H10	108.246	H9	C7	C11	110.076
H10	C7	C11	111.002	C11	C14	H15	108.319
H12	C11	H13	107.664	H12	C11	C14	108.685
H13	C11	C14	108.510

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

using model chemistry: LSDA/STO-3G

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	0.053
2	N	-0.190
3	C	-0.270
4	H	0.104
5	H	0.107
6	H	0.103
7	C	-0.276
8	H	0.095
9	H	0.101
10	H	0.095
11	C	-0.164
12	H	0.101
13	H	0.103
14	C	-0.081
15	H	0.121

	x	y	z	Total
	3.157	1.011	0.408	3.340
CHELPG
AIM
ESP

	x	y	z
x	5.777	0.460	0.222
y	0.460	3.889	0.084
z	0.222	0.084	3.394

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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