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	hartrees
Energy at 0K	-209.370961
Energy at 298.15K	-209.378356
HF Energy	-208.825679
Nuclear repulsion energy	156.996378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3115	3049
2	A'	3110	3044
3	A'	3041	2977
4	A'	3035	2971
5	A'	2146	2101
6	A'	1583	1550
7	A'	1578	1544
8	A'	1482	1450
9	A'	1396	1366
10	A'	1225	1199
11	A'	1173	1148
12	A'	911	892
13	A'	751	735
14	A'	565	553
15	A'	365	358
16	A'	300	293
17	A'	236	231
18	A"	3112	3046
19	A"	3105	3040
20	A"	3033	2969
21	A"	1568	1534
22	A"	1566	1533
23	A"	1464	1433
24	A"	1365	1336
25	A"	1136	1112
26	A"	992	971
27	A"	966	946
28	A"	589	576
29	A"	245	240
30	A"	209	204

Atom	x (Å)	y (Å)	z (Å)
N1	0.154	-2.247	0.000
C2	-0.107	-1.090	0.000
C3	-0.420	0.360	0.000
C4	0.154	1.035	1.285
C5	0.154	1.035	-1.285
H6	-1.516	0.467	0.000
H7	-0.113	2.102	1.283
H8	-0.257	0.566	2.190
H9	1.248	0.941	1.298
H10	-0.113	2.102	-1.283
H11	-0.257	0.566	-2.190
H12	1.248	0.941	-1.298

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1860	2.6694	3.5251	3.5251	3.1870	4.5421	3.5886	3.6118	4.5421	3.5886	3.6118
C2	1.1860		1.4834	2.4973	2.4973	2.1007	3.4401	2.7495	2.7647	3.4401	2.7495	2.7647
C3	2.6694	1.4834		1.5609	1.5609	1.1020	2.1851	2.2052	2.1917	2.1851	2.2052	2.1917
C4	3.5251	2.4973	1.5609		2.5705	2.1825	1.0992	1.0982	1.0987	2.7936	3.5302	2.8071
C5	3.5251	2.4973	1.5609	2.5705		2.1825	2.7936	3.5302	2.8071	1.0992	1.0982	1.0987
H6	3.1870	2.1007	1.1020	2.1825	2.1825		2.5078	2.5279	3.0905	2.5078	2.5279	3.0905
H7	4.5421	3.4401	2.1851	1.0992	2.7936	2.5078		1.7890	1.7887	2.5661	3.7996	3.1402
H8	3.5886	2.7495	2.2052	1.0982	3.5302	2.5279	1.7890		1.7889	3.7996	4.3790	3.8167
H9	3.6118	2.7647	2.1917	1.0987	2.8071	3.0905	1.7887	1.7889		3.1402	3.8167	2.5959
H10	4.5421	3.4401	2.1851	2.7936	1.0992	2.5078	2.5661	3.7996	3.1402		1.7890	1.7887
H11	3.5886	2.7495	2.2052	3.5302	1.0982	2.5279	3.7996	4.3790	3.8167	1.7890		1.7889
H12	3.6118	2.7647	2.1917	2.8071	1.0987	3.0905	3.1402	3.8167	2.5959	1.7887	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.517	C2	C3	C4	110.202
C2	C3	C5	110.202	C2	C3	H6	107.773
C3	C4	H7	109.221	C3	C4	H8	110.854
C3	C4	H9	109.766	C3	C5	H10	109.221
C3	C5	H11	110.854	C3	C5	H12	109.766
C4	C3	C5	110.850	C4	C3	H6	108.869
C5	C3	H6	108.869	H7	C4	H8	108.996
H7	C4	H9	108.941	H8	C4	H9	109.030
H10	C5	H11	108.996	H10	C5	H12	108.941
H11	C5	H12	109.030

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

using model chemistry: MP4=FULL/3-21G

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

using model chemistry: MP4=FULL/3-21G

States and conformations

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