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	hartrees
Energy at 0K	-211.402244
Energy at 298.15K	-211.409506
HF Energy	-211.402244
Nuclear repulsion energy	159.760888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3016	16.69
2	A'	3142	3010	27.78
3	A'	3064	2936	15.26
4	A'	3056	2928	1.92
5	A'	2373	2274	13.52
6	A'	1511	1447	10.13
7	A'	1500	1437	10.09
8	A'	1423	1363	3.29
9	A'	1353	1296	6.14
10	A'	1199	1149	3.10
11	A'	1129	1082	4.49
12	A'	941	901	1.05
13	A'	780	748	0.51
14	A'	557	534	1.33
15	A'	350	335	0.25
16	A'	281	269	1.23
17	A'	217	208	2.06
18	A"	3147	3015	10.88
19	A"	3138	3007	0.15
20	A"	3062	2934	14.02
21	A"	1489	1426	3.37
22	A"	1487	1424	1.06
23	A"	1402	1343	5.08
24	A"	1324	1268	0.23
25	A"	1140	1092	2.53
26	A"	979	938	0.25
27	A"	939	900	2.12
28	A"	582	557	0.01
29	A"	220	211	0.03
30	A"	189	181	4.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.398	-2.167	0.000
C2	0.027	-1.079	0.000
C3	-0.434	0.308	0.000
C4	0.027	1.023	1.270
C5	0.027	1.023	-1.270
H6	-1.526	0.264	0.000
H7	-0.366	2.039	1.280
H8	-0.321	0.509	2.164
H9	1.115	1.076	1.308
H10	-0.366	2.039	-1.280
H11	-0.321	0.509	-2.164
H12	1.115	1.076	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1488	2.6103	3.4535	3.4535	3.1003	4.4625	3.5158	3.5694	4.4625	3.5158	3.5694
C2	1.1488		1.4614	2.4566	2.4566	2.0537	3.3941	2.7070	2.7460	3.3941	2.7070	2.7460
C3	2.6103	1.4614		1.5290	1.5290	1.0935	2.1546	2.1762	2.1678	2.1546	2.1762	2.1678
C4	3.4535	2.4566	1.5290		2.5402	2.1453	1.0896	1.0884	1.0894	2.7731	3.4897	2.7989
C5	3.4535	2.4566	1.5290	2.5402		2.1453	2.7731	3.4897	2.7989	1.0896	1.0884	1.0894
H6	3.1003	2.0537	1.0935	2.1453	2.1453		2.4770	2.4888	3.0569	2.4770	2.4888	3.0569
H7	4.4625	3.3941	2.1546	1.0896	2.7731	2.4770		1.7677	1.7667	2.5600	3.7688	3.1337
H8	3.5158	2.7070	2.1762	1.0884	3.4897	2.4888	1.7677		1.7650	3.7688	4.3278	3.8000
H9	3.5694	2.7460	2.1678	1.0894	2.7989	3.0569	1.7667	1.7650		3.1337	3.8000	2.6167
H10	4.4625	3.3941	2.1546	2.7731	1.0896	2.4770	2.5600	3.7688	3.1337		1.7677	1.7667
H11	3.5158	2.7070	2.1762	3.4897	1.0884	2.4888	3.7688	4.3278	3.8000	1.7677		1.7650
H12	3.5694	2.7460	2.1678	2.7989	1.0894	3.0569	3.1337	3.8000	2.6167	1.7667	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.531	C2	C3	C4	110.445
C2	C3	C5	110.445	C2	C3	H6	106.100
C3	C4	H7	109.593	C3	C4	H8	111.379
C3	C4	H9	110.651	C3	C5	H10	109.593
C3	C5	H11	111.379	C3	C5	H12	110.651
C4	C3	C5	112.334	C4	C3	H6	108.645
C5	C3	H6	108.645	H7	C4	H8	108.507
H7	C4	H9	108.352	H8	C4	H9	108.277
H10	C5	H11	108.507	H10	C5	H12	108.352
H11	C5	H12	108.277

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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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Number	Element	Mulliken
1	N	-0.722
2	C	0.434
3	C	0.313
4	C	-0.676
5	C	-0.676
6	H	0.131
7	H	0.200
8	H	0.179
9	H	0.219
10	H	0.200
11	H	0.179
12	H	0.219

	x	y	z	Total
	-1.193	4.013	0.000	4.187
CHELPG
AIM
ESP

	x	y	z
x	6.770	-0.519	0.000
y	-0.519	9.357	0.000
z	0.000	0.000	7.634

<r²>	128.031
(<r²>)^1/2	11.315

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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