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	hartrees
Energy at 0K	-211.276581
Energy at 298.15K	-211.283849
HF Energy	-210.987402
Nuclear repulsion energy	159.290294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3019	18.45
2	A'	3136	3014	32.15
3	A'	3061	2942	14.84
4	A'	3057	2938	3.60
5	A'	2277	2188	4.66
6	A'	1525	1466	9.69
7	A'	1516	1457	8.27
8	A'	1435	1379	2.60
9	A'	1362	1309	6.46
10	A'	1204	1158	2.67
11	A'	1137	1093	3.90
12	A'	935	899	0.50
13	A'	774	744	0.57
14	A'	549	528	1.02
15	A'	354	340	0.25
16	A'	284	273	0.98
17	A'	219	210	2.36
18	A"	3140	3018	12.51
19	A"	3132	3009	0.02
20	A"	3058	2939	14.89
21	A"	1505	1446	2.86
22	A"	1503	1444	1.06
23	A"	1415	1360	3.45
24	A"	1335	1283	0.37
25	A"	1137	1093	2.65
26	A"	982	944	0.09
27	A"	947	910	1.57
28	A"	570	548	0.00
29	A"	226	217	0.01
30	A"	186	179	4.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.405	-2.176	0.000
C2	0.026	-1.082	0.000
C3	-0.440	0.309	0.000
C4	0.026	1.027	1.272
C5	0.026	1.027	-1.272
H6	-1.531	0.268	0.000
H7	-0.364	2.044	1.280
H8	-0.322	0.515	2.166
H9	1.114	1.076	1.306
H10	-0.364	2.044	-1.280
H11	-0.322	0.515	-2.166
H12	1.114	1.076	-1.306

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1582	2.6247	3.4675	3.4675	3.1185	4.4766	3.5302	3.5750	4.4766	3.5302	3.5750
C2	1.1582		1.4666	2.4630	2.4630	2.0611	3.4002	2.7133	2.7463	3.4002	2.7133	2.7463
C3	2.6247	1.4666		1.5335	1.5335	1.0920	2.1578	2.1790	2.1697	2.1578	2.1790	2.1697
C4	3.4675	2.4630	1.5335		2.5441	2.1493	1.0889	1.0878	1.0888	2.7750	3.4935	2.7987
C5	3.4675	2.4630	1.5335	2.5441		2.1493	2.7750	3.4935	2.7987	1.0889	1.0878	1.0888
H6	3.1185	2.0611	1.0920	2.1493	2.1493		2.4809	2.4928	3.0582	2.4809	2.4928	3.0582
H7	4.4766	3.4002	2.1578	1.0889	2.7750	2.4809		1.7675	1.7666	2.5608	3.7706	3.1324
H8	3.5302	2.7133	2.1790	1.0878	3.4935	2.4928	1.7675		1.7647	3.7706	4.3320	3.7991
H9	3.5750	2.7463	2.1697	1.0888	2.7987	3.0582	1.7666	1.7647		3.1324	3.7991	2.6129
H10	4.4766	3.4002	2.1578	2.7750	1.0889	2.4809	2.5608	3.7706	3.1324		1.7675	1.7666
H11	3.5302	2.7133	2.1790	3.4935	1.0878	2.4928	3.7706	4.3320	3.7991	1.7675		1.7647
H12	3.5750	2.7463	2.1697	2.7987	1.0888	3.0582	3.1324	3.7991	2.6129	1.7666	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.427	C2	C3	C4	110.344
C2	C3	C5	110.344	C2	C3	H6	106.408
C3	C4	H7	109.571	C3	C4	H8	111.321
C3	C4	H9	110.514	C3	C5	H10	109.571
C3	C5	H11	111.321	C3	C5	H12	110.514
C4	C3	C5	112.094	C4	C3	H6	108.730
C5	C3	H6	108.730	H7	C4	H8	108.590
H7	C4	H9	108.431	H8	C4	H9	108.343
H10	C5	H11	108.590	H10	C5	H12	108.431
H11	C5	H12	108.343

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

using model chemistry: B2PLYP/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	-0.628
2	C	0.268
3	C	0.406
4	C	-0.864
5	C	-0.864
6	H	0.218
7	H	0.235
8	H	0.241
9	H	0.257
10	H	0.235
11	H	0.241
12	H	0.257

	x	y	z	Total
	-1.195	3.954	0.000	4.131
CHELPG
AIM
ESP

	x	y	z
x	6.817	-0.517	-0.000
y	-0.517	9.370	0.000
z	-0.000	0.000	7.673

<r²>	128.950
(<r²>)^1/2	11.356

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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