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	hartrees
Energy at 0K	-211.173545
Energy at 298.15K	-211.180654
HF Energy	-211.173545
Nuclear repulsion energy	158.604480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3024	15.78
2	A'	3052	3018	27.76
3	A'	2978	2945	16.25
4	A'	2955	2922	2.78
5	A'	2258	2232	10.89
6	A'	1458	1442	10.37
7	A'	1447	1431	9.44
8	A'	1368	1353	2.82
9	A'	1297	1283	5.16
10	A'	1154	1141	2.87
11	A'	1087	1075	3.59
12	A'	908	897	1.52
13	A'	756	748	0.29
14	A'	536	530	1.09
15	A'	340	336	0.17
16	A'	271	268	0.92
17	A'	209	207	1.83
18	A"	3058	3024	11.33
19	A"	3049	3015	0.01
20	A"	2976	2943	14.57
21	A"	1436	1420	1.89
22	A"	1434	1418	2.54
23	A"	1347	1332	4.70
24	A"	1268	1254	0.46
25	A"	1093	1081	3.15
26	A"	944	933	0.09
27	A"	906	896	1.97
28	A"	557	551	0.02
29	A"	215	213	0.02
30	A"	180	178	4.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.405	-2.183	0.000
C2	0.026	-1.083	0.000
C3	-0.436	0.308	0.000
C4	0.026	1.030	1.278
C5	0.026	1.030	-1.278
H6	-1.539	0.267	0.000
H7	-0.371	2.054	1.286
H8	-0.325	0.513	2.179
H9	1.122	1.085	1.317
H10	-0.371	2.054	-1.286
H11	-0.325	0.513	-2.179
H12	1.122	1.085	-1.317

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1635	2.6292	3.4792	3.4792	3.1274	4.4958	3.5431	3.5955	4.4958	3.5431	3.5955
C2	1.1635		1.4657	2.4700	2.4700	2.0665	3.4139	2.7243	2.7633	3.4139	2.7243	2.7633
C3	2.6292	1.4657		1.5392	1.5392	1.1034	2.1697	2.1919	2.1831	2.1697	2.1919	2.1831
C4	3.4792	2.4700	1.5392		2.5561	2.1597	1.0983	1.0970	1.0982	2.7891	3.5136	2.8178
C5	3.4792	2.4700	1.5392	2.5561		2.1597	2.7891	3.5136	2.8178	1.0983	1.0970	1.0982
H6	3.1274	2.0665	1.1034	2.1597	2.1597		2.4920	2.5066	3.0794	2.4920	2.5066	3.0794
H7	4.4958	3.4139	2.1697	1.0983	2.7891	2.4920		1.7821	1.7810	2.5715	3.7927	3.1538
H8	3.5431	2.7243	2.1919	1.0970	3.5136	2.5066	1.7821		1.7790	3.7927	4.3589	3.8273
H9	3.5955	2.7633	2.1831	1.0982	2.8178	3.0794	1.7810	1.7790		3.1538	3.8273	2.6344
H10	4.4958	3.4139	2.1697	2.7891	1.0983	2.4920	2.5715	3.7927	3.1538		1.7821	1.7810
H11	3.5431	2.7243	2.1919	3.5136	1.0970	2.5066	3.7927	4.3589	3.8273	1.7821		1.7790
H12	3.5955	2.7633	2.1831	2.8178	1.0982	3.0794	3.1538	3.8273	2.6344	1.7810	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.362	C2	C3	C4	110.548
C2	C3	C5	110.548	C2	C3	H6	106.247
C3	C4	H7	109.564	C3	C4	H8	111.393
C3	C4	H9	110.630	C3	C5	H10	109.564
C3	C5	H11	111.393	C3	C5	H12	110.630
C4	C3	C5	112.268	C4	C3	H6	108.502
C5	C3	H6	108.502	H7	C4	H8	108.540
H7	C4	H9	108.364	H8	C4	H9	108.271
H10	C5	H11	108.540	H10	C5	H12	108.364
H11	C5	H12	108.271

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

using model chemistry: PBEPBEultrafine/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	-0.601
2	C	0.282
3	C	0.455
4	C	-0.720
5	C	-0.720
6	H	0.119
7	H	0.204
8	H	0.184
9	H	0.205
10	H	0.204
11	H	0.184
12	H	0.205

	x	y	z	Total
	-1.184	3.955	0.000	4.128
CHELPG
AIM
ESP

	x	y	z
x	7.137	-0.565	0.000
y	-0.565	9.962	0.000
z	0.000	0.000	8.087

<r²>	129.759
(<r²>)^1/2	11.391

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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