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	hartrees
Energy at 0K	-211.354357
Energy at 298.15K	-211.361644
HF Energy	-211.354357
Nuclear repulsion energy	159.658345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2981	11.75
2	A'	3143	2974	22.95
3	A'	3075	2910	2.85
4	A'	3061	2897	11.14
5	A'	2419	2289	12.11
6	A'	1519	1437	10.08
7	A'	1509	1428	11.45
8	A'	1432	1355	4.58
9	A'	1360	1287	5.84
10	A'	1203	1138	2.87
11	A'	1136	1075	5.65
12	A'	944	894	0.66
13	A'	785	742	0.71
14	A'	563	533	1.17
15	A'	359	340	0.29
16	A'	285	270	1.16
17	A'	220	208	1.92
18	A"	3149	2980	9.00
19	A"	3140	2971	0.01
20	A"	3061	2896	10.63
21	A"	1498	1417	4.49
22	A"	1493	1413	0.33
23	A"	1409	1334	5.66
24	A"	1330	1258	0.12
25	A"	1146	1084	2.68
26	A"	981	928	0.53
27	A"	946	895	1.79
28	A"	589	557	0.03
29	A"	216	204	0.37
30	A"	192	181	4.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.164	0.000
C2	0.027	-1.082	0.000
C3	-0.445	0.308	0.000
C4	0.027	1.024	1.269
C5	0.027	1.024	-1.269
H6	-1.537	0.263	0.000
H7	-0.364	2.042	1.278
H8	-0.316	0.509	2.166
H9	1.116	1.071	1.293
H10	-0.364	2.042	-1.278
H11	-0.316	0.509	-2.166
H12	1.116	1.071	-1.293

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1473	2.6151	3.4525	3.4525	3.1101	4.4632	3.5160	3.5558	4.4632	3.5160	3.5558
C2	1.1473		1.4679	2.4587	2.4587	2.0627	3.3978	2.7093	2.7379	3.3978	2.7093	2.7379
C3	2.6151	1.4679		1.5314	1.5314	1.0931	2.1557	2.1788	2.1661	2.1557	2.1788	2.1661
C4	3.4525	2.4587	1.5314		2.5378	2.1529	1.0903	1.0892	1.0905	2.7708	3.4897	2.7844
C5	3.4525	2.4587	1.5314	2.5378		2.1529	2.7708	3.4897	2.7844	1.0903	1.0892	1.0905
H6	3.1101	2.0627	1.0931	2.1529	2.1529		2.4851	2.4984	3.0603	2.4851	2.4984	3.0603
H7	4.4632	3.3978	2.1557	1.0903	2.7708	2.4851		1.7713	1.7696	2.5568	3.7698	3.1216
H8	3.5160	2.7093	2.1788	1.0892	3.4897	2.4984	1.7713		1.7685	3.7698	4.3313	3.7855
H9	3.5558	2.7379	2.1661	1.0905	2.7844	3.0603	1.7696	1.7685		3.1216	3.7855	2.5864
H10	4.4632	3.3978	2.1557	2.7708	1.0903	2.4851	2.5568	3.7698	3.1216		1.7713	1.7696
H11	3.5160	2.7093	2.1788	3.4897	1.0892	2.4984	3.7698	4.3313	3.7855	1.7713		1.7685
H12	3.5558	2.7379	2.1661	2.7844	1.0905	3.0603	3.1216	3.7855	2.5864	1.7696	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.368	C2	C3	C4	110.100
C2	C3	C5	110.100	C2	C3	H6	106.385
C3	C4	H7	109.472	C3	C4	H8	111.372
C3	C4	H9	110.276	C3	C5	H10	109.472
C3	C5	H11	111.372	C3	C5	H12	110.276
C4	C3	C5	111.908	C4	C3	H6	109.091
C5	C3	H6	109.091	H7	C4	H8	108.729
H7	C4	H9	108.470	H8	C4	H9	108.457
H10	C5	H11	108.729	H10	C5	H12	108.470
H11	C5	H12	108.457

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

using model chemistry: M06-2X/TZVP

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	-0.157
2	C	0.030
3	C	-0.216
4	C	-0.401
5	C	-0.401
6	H	0.204
7	H	0.158
8	H	0.160
9	H	0.153
10	H	0.158
11	H	0.160
12	H	0.153

	x	y	z	Total
	-1.203	3.952	0.000	4.131
CHELPG
AIM
ESP

	x	y	z
x	6.199	-0.610	0.000
y	-0.610	8.710	0.000
z	0.000	0.000	6.831

<r²>	128.196
(<r²>)^1/2	11.322

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

using model chemistry: M06-2X/TZVP

States and conformations

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