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	hartrees
Energy at 0K	-210.393437
Energy at 298.15K	-210.400651
HF Energy	-209.894603
Nuclear repulsion energy	156.647011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3003	27.14
2	A'	3157	2999	42.90
3	A'	3066	2913	15.68
4	A'	3053	2900	7.87
5	A'	2093	1988	1.95
6	A'	1579	1500	11.53
7	A'	1573	1495	7.99
8	A'	1494	1420	3.59
9	A'	1399	1330	4.25
10	A'	1244	1182	2.72
11	A'	1174	1115	5.61
12	A'	942	895	0.36
13	A'	764	726	0.49
14	A'	536	509	1.20
15	A'	364	346	0.22
16	A'	285	271	0.30
17	A'	200	190	1.75
18	A"	3159	3001	15.94
19	A"	3152	2995	0.81
20	A"	3065	2912	18.14
21	A"	1564	1486	1.85
22	A"	1562	1484	2.44
23	A"	1476	1402	4.88
24	A"	1385	1316	0.51
25	A"	1161	1103	3.54
26	A"	1008	958	0.06
27	A"	978	930	1.94
28	A"	539	512	0.82
29	A"	238	226	0.02
30	A"	170	161	3.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.417	-2.232	0.000
C2	0.025	-1.096	0.000
C3	-0.443	0.315	0.000
C4	0.025	1.051	1.285
C5	0.025	1.051	-1.285
H6	-1.545	0.290	0.000
H7	-0.369	2.076	1.285
H8	-0.333	0.537	2.187
H9	1.122	1.097	1.321
H10	-0.369	2.076	-1.285
H11	-0.333	0.537	-2.187
H12	1.122	1.097	-1.321

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.2016	2.6881	3.5471	3.5471	3.1957	4.5639	3.6078	3.6500	4.5639	3.6078	3.6500
C2	1.2016		1.4865	2.5022	2.5022	2.0945	3.4453	2.7532	2.7853	3.4453	2.7532	2.7853
C3	2.6881	1.4865		1.5531	1.5531	1.1028	2.1813	2.2010	2.1919	2.1813	2.2010	2.1919
C4	3.5471	2.5022	1.5531		2.5702	2.1670	1.0985	1.0976	1.0984	2.7947	3.5280	2.8279
C5	3.5471	2.5022	1.5531	2.5702		2.1670	2.7947	3.5280	2.8279	1.0985	1.0976	1.0984
H6	3.1957	2.0945	1.1028	2.1670	2.1670		2.4948	2.5127	3.0837	2.4948	2.5127	3.0837
H7	4.5639	3.4453	2.1813	1.0985	2.7947	2.4948		1.7840	1.7842	2.5693	3.7974	3.1578
H8	3.6078	2.7532	2.2010	1.0976	3.5280	2.5127	1.7840		1.7829	3.7974	4.3739	3.8386
H9	3.6500	2.7853	2.1919	1.0984	2.8279	3.0837	1.7842	1.7829		3.1578	3.8386	2.6421
H10	4.5639	3.4453	2.1813	2.7947	1.0985	2.4948	2.5693	3.7974	3.1578		1.7840	1.7842
H11	3.6078	2.7532	2.2010	3.5280	1.0976	2.5127	3.7974	4.3739	3.8386	1.7840		1.7829
H12	3.6500	2.7853	2.1919	2.8279	1.0984	3.0837	3.1578	3.8386	2.6421	1.7842	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.276	C2	C3	C4	110.799
C2	C3	C5	110.799	C2	C3	H6	107.050
C3	C4	H7	109.509	C3	C4	H8	111.109
C3	C4	H9	110.346	C3	C5	H10	109.509
C3	C5	H11	111.109	C3	C5	H12	110.346
C4	C3	C5	111.681	C4	C3	H6	108.163
C5	C3	H6	108.163	H7	C4	H8	108.649
H7	C4	H9	108.610	H8	C4	H9	108.562
H10	C5	H11	108.649	H10	C5	H12	108.610
H11	C5	H12	108.562

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)