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	hartrees
Energy at 0K	-210.771081
Energy at 298.15K	-210.778357
HF Energy	-210.010438
Nuclear repulsion energy	157.778345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	2996	20.67
2	A'	3157	2991	37.43
3	A'	3082	2919	5.78
4	A'	3069	2907	15.58
5	A'	2334	2211	0.43
6	A'	1509	1429	7.71
7	A'	1499	1420	6.59
8	A'	1430	1354	2.07
9	A'	1364	1292	8.02
10	A'	1205	1142	2.16
11	A'	1133	1073	3.53
12	A'	951	901	0.20
13	A'	780	739	1.10
14	A'	542	514	0.73
15	A'	354	335	0.17
16	A'	292	277	0.64
17	A'	222	210	1.96
18	A"	3161	2994	13.26
19	A"	3153	2987	0.03
20	A"	3067	2905	17.71
21	A"	1489	1411	2.49
22	A"	1486	1408	0.36
23	A"	1411	1336	1.74
24	A"	1344	1273	0.86
25	A"	1159	1097	2.07
26	A"	986	934	0.39
27	A"	939	890	1.15
28	A"	560	530	0.12
29	A"	233	221	0.01
30	A"	187	177	4.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.200	0.000
C2	0.027	-1.093	0.000
C3	-0.445	0.317	0.000
C4	0.027	1.037	1.278
C5	0.027	1.037	-1.278
H6	-1.551	0.276	0.000
H7	-0.364	2.070	1.288
H8	-0.330	0.517	2.184
H9	1.130	1.080	1.312
H10	-0.364	2.070	-1.288
H11	-0.330	0.517	-2.184
H12	1.130	1.080	-1.312

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1708	2.6582	3.5006	3.5006	3.1583	4.5260	3.5633	3.6051	4.5260	3.5633	3.6051
C2	1.1708		1.4874	2.4841	2.4841	2.0889	3.4375	2.7367	2.7684	3.4375	2.7367	2.7684
C3	2.6582	1.4874		1.5403	1.5403	1.1065	2.1761	2.1958	2.1872	2.1761	2.1958	2.1872
C4	3.5006	2.4841	1.5403		2.5554	2.1676	1.1044	1.1034	1.1047	2.7930	3.5182	2.8154
C5	3.5006	2.4841	1.5403	2.5554		2.1676	2.7930	3.5182	2.8154	1.1044	1.1034	1.1047
H6	3.1583	2.0889	1.1065	2.1676	2.1676		2.5064	2.5134	3.0908	2.5064	2.5134	3.0908
H7	4.5260	3.4375	2.1761	1.1044	2.7930	2.5064		1.7927	1.7922	2.5754	3.8028	3.1576
H8	3.5633	2.7367	2.1958	1.1034	3.5182	2.5134	1.7927		1.7907	3.8028	4.3672	3.8298
H9	3.6051	2.7684	2.1872	1.1047	2.8154	3.0908	1.7922	1.7907		3.1576	3.8298	2.6243
H10	4.5260	3.4375	2.1761	2.7930	1.1044	2.5064	2.5754	3.8028	3.1576		1.7927	1.7922
H11	3.5633	2.7367	2.1958	3.5182	1.1034	2.5134	3.8028	4.3672	3.8298	1.7927		1.7907
H12	3.6051	2.7684	2.1872	2.8154	1.1047	3.0908	3.1576	3.8298	2.6243	1.7922	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.345	C2	C3	C4	110.244
C2	C3	C5	110.244	C2	C3	H6	106.350
C3	C4	H7	109.635	C3	C4	H8	111.238
C3	C4	H9	110.483	C3	C5	H10	109.635
C3	C5	H11	111.238	C3	C5	H12	110.483
C4	C3	C5	112.097	C4	C3	H6	108.859
C5	C3	H6	108.859	H7	C4	H8	108.580
H7	C4	H9	108.450	H8	C4	H9	108.384
H10	C5	H11	108.580	H10	C5	H12	108.450
H11	C5	H12	108.384

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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