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	hartrees
Energy at 0K	-250.531717
Energy at 298.15K	-250.541197
Nuclear repulsion energy	219.060391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3033	19.16
2	A	3159	3025	20.19
3	A	3147	3014	39.60
4	A	3139	3006	35.06
5	A	3105	2974	6.41
6	A	3070	2940	15.64
7	A	3061	2931	24.11
8	A	3055	2926	22.15
9	A	3037	2909	4.08
10	A	2314	2216	11.56
11	A	1554	1488	5.53
12	A	1545	1480	15.70
13	A	1543	1477	10.18
14	A	1536	1471	10.70
15	A	1530	1465	0.30
16	A	1462	1400	7.25
17	A	1452	1391	9.03
18	A	1408	1348	0.50
19	A	1365	1307	1.01
20	A	1350	1293	1.01
21	A	1313	1258	0.24
22	A	1213	1162	2.66
23	A	1161	1112	0.27
24	A	1146	1098	10.36
25	A	1070	1025	1.55
26	A	1019	976	0.92
27	A	1006	963	10.36
28	A	915	876	0.35
29	A	833	798	1.95
30	A	783	750	4.09
31	A	568	544	0.52
32	A	542	520	1.44
33	A	405	388	0.42
34	A	326	312	0.26
35	A	280	268	0.17
36	A	220	211	0.16
37	A	206	197	1.75
38	A	163	156	4.58
39	A	82	78	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.526	-0.296	0.118
N2	-2.611	-0.693	-0.084
C3	-0.031	1.652	-0.149
H4	-0.150	1.695	-1.237
H5	-0.791	2.296	0.304
H6	0.952	2.053	0.110
C7	2.318	-0.427	0.086
H8	2.459	-0.411	1.173
H9	3.000	-1.179	-0.326
H10	2.628	0.546	-0.310
C11	0.871	-0.764	-0.282
H12	0.742	-0.748	-1.372
H13	0.639	-1.786	0.045
C14	-0.165	0.200	0.354
H15	-0.006	0.195	1.444

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1726	2.4699	2.7740	2.7005	3.4148	3.8462	4.1234	4.6323	4.2595	2.4743	2.7507	2.6292	1.4676	2.0760
N2	1.1726		3.4867	3.6181	3.5205	4.5028	4.9387	5.2303	5.6367	5.3876	3.4876	3.5920	3.4312	2.6402	3.1476
C3	2.4699	3.4867		1.0952	1.0941	1.0935	3.1464	3.4940	4.1519	2.8846	2.5831	2.8025	3.5084	1.5425	2.1594
H4	2.7740	3.6181	1.0952		1.7739	1.7766	3.5135	4.1294	4.3606	3.1456	2.8293	2.6043	3.7930	2.1835	3.0758
H5	2.7005	3.5205	1.0941	1.7739		1.7711	4.1391	4.3183	5.1815	3.8897	3.5315	3.7979	4.3330	2.1877	2.5163
H6	3.4148	4.5028	1.0935	1.7766	1.7711		2.8319	3.0783	3.8514	2.2925	2.8461	3.1759	3.8526	2.1777	2.4805
C7	3.8462	4.9387	3.1464	3.5135	4.1391	2.8319		1.0971	1.0952	1.0951	1.5308	2.1705	2.1599	2.5753	2.7628
H8	4.1234	5.2303	3.4940	4.1294	4.3183	3.0783	1.0971		1.7691	1.7735	2.1825	3.0886	2.5439	2.8159	2.5523
H9	4.6323	5.6367	4.1519	4.3606	5.1815	3.8514	1.0952	1.7691		1.7650	2.1697	2.5258	2.4653	3.5190	3.7490
H10	4.2595	5.3876	2.8846	3.1456	3.8897	2.2925	1.0951	1.7735	1.7650		2.1920	2.5214	3.0849	2.8914	3.1836
C11	2.4743	3.4876	2.5831	2.8293	3.5315	2.8461	1.5308	2.1825	2.1697	2.1920		1.0980	1.0972	1.5519	2.1603
H12	2.7507	3.5920	2.8025	2.6043	3.7979	3.1759	2.1705	3.0886	2.5258	2.5214	1.0980		1.7600	2.1684	3.0623
H13	2.6292	3.4312	3.5084	3.7930	4.3330	3.8526	2.1599	2.5439	2.4653	3.0849	1.0972	1.7600		2.1652	2.5091
C14	1.4676	2.6402	1.5425	2.1835	2.1877	2.1777	2.5753	2.8159	3.5190	2.8914	1.5519	2.1684	2.1652		1.1013
H15	2.0760	3.1476	2.1594	3.0758	2.5163	2.4805	2.7628	2.5523	3.7490	3.1836	2.1603	3.0623	2.5091	1.1013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.253	C1	C14	C11	110.028
C1	C14	H15	106.964	N2	C1	C14	179.369
C3	C14	C11	113.181	C3	C14	H15	108.369
H4	C3	H5	108.247	H4	C3	H6	108.534
H4	C3	C14	110.603	H5	C3	H6	108.122
H5	C3	C14	111.006	H6	C3	C14	110.243
C7	C11	H12	110.222	C7	C11	H13	109.444
C7	C11	C14	113.317	H8	C7	H9	107.603
H8	C7	H10	107.997	H8	C7	C11	111.236
H9	C7	H10	107.374	H9	C7	C11	110.325
H10	C7	C11	112.115	C11	C14	H15	107.810
H12	C11	H13	106.591	H12	C11	C14	108.615
H13	C11	C14	108.415

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

using model chemistry: B3PW91/6-31G

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	0.161
2	N	-0.313
3	C	-0.468
4	H	0.179
5	H	0.184
6	H	0.176
7	C	-0.486
8	H	0.163
9	H	0.173
10	H	0.167
11	C	-0.290
12	H	0.175
13	H	0.181
14	C	-0.213
15	H	0.210

	x	y	z	Total
	3.926	1.324	0.497	4.173
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	200.373
(<r²>)^1/2	14.155

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

using model chemistry: B3PW91/6-31G

States and conformations

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