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	hartrees
Energy at 0K	-211.168977
Energy at 298.15K	-211.176110
HF Energy	-211.168977
Nuclear repulsion energy	158.484425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3031	16.96
2	A'	3060	3025	30.38
3	A'	2983	2949	16.07
4	A'	2962	2928	3.10
5	A'	2269	2243	9.29
6	A'	1464	1447	12.06
7	A'	1454	1437	10.08
8	A'	1376	1360	3.79
9	A'	1304	1289	4.70
10	A'	1157	1143	3.45
11	A'	1092	1080	4.43
12	A'	909	899	1.48
13	A'	758	750	0.27
14	A'	539	533	1.11
15	A'	343	339	0.14
16	A'	275	272	0.73
17	A'	212	209	1.60
18	A"	3065	3030	12.27
19	A"	3057	3022	0.07
20	A"	2981	2947	14.64
21	A"	1442	1426	2.92
22	A"	1440	1423	2.10
23	A"	1354	1338	5.68
24	A"	1274	1259	0.38
25	A"	1096	1083	3.75
26	A"	946	935	0.07
27	A"	911	901	2.07
28	A"	560	554	0.20
29	A"	219	217	0.02
30	A"	182	180	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.405	-2.185	0.000
C2	0.026	-1.083	0.000
C3	-0.436	0.308	0.000
C4	0.026	1.031	1.279
C5	0.026	1.031	-1.279
H6	-1.540	0.267	0.000
H7	-0.371	2.056	1.287
H8	-0.326	0.514	2.182
H9	1.123	1.085	1.319
H10	-0.371	2.056	-1.287
H11	-0.326	0.514	-2.182
H12	1.123	1.085	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1647	2.6307	3.4815	3.4815	3.1293	4.4992	3.5463	3.5982	4.4992	3.5463	3.5982
C2	1.1647		1.4660	2.4712	2.4712	2.0676	3.4162	2.7267	2.7651	3.4162	2.7267	2.7651
C3	2.6307	1.4660		1.5404	1.5404	1.1044	2.1719	2.1940	2.1852	2.1719	2.1940	2.1852
C4	3.4815	2.4712	1.5404		2.5582	2.1615	1.0993	1.0981	1.0991	2.7919	3.5167	2.8206
C5	3.4815	2.4712	1.5404	2.5582		2.1615	2.7919	3.5167	2.8206	1.0993	1.0981	1.0991
H6	3.1293	2.0676	1.1044	2.1615	2.1615		2.4946	2.5087	3.0823	2.4946	2.5087	3.0823
H7	4.4992	3.4162	2.1719	1.0993	2.7919	2.4946		1.7831	1.7825	2.5746	3.7964	3.1572
H8	3.5463	2.7267	2.1940	1.0981	3.5167	2.5087	1.7831		1.7807	3.7964	4.3631	3.8313
H9	3.5982	2.7651	2.1852	1.0991	2.8206	3.0823	1.7825	1.7807		3.1572	3.8313	2.6376
H10	4.4992	3.4162	2.1719	2.7919	1.0993	2.4946	2.5746	3.7964	3.1572		1.7831	1.7825
H11	3.5463	2.7267	2.1940	3.5167	1.0981	2.5087	3.7964	4.3631	3.8313	1.7831		1.7807
H12	3.5982	2.7651	2.1852	2.8206	1.0991	3.0823	3.1572	3.8313	2.6376	1.7825	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.390	C2	C3	C4	110.545
C2	C3	C5	110.545	C2	C3	H6	106.253
C3	C4	H7	109.598	C3	C4	H8	111.415
C3	C4	H9	110.650	C3	C5	H10	109.598
C3	C5	H11	111.415	C3	C5	H12	110.650
C4	C3	C5	112.273	C4	C3	H6	108.499
C5	C3	H6	108.499	H7	C4	H8	108.477
H7	C4	H9	108.346	H8	C4	H9	108.272
H10	C5	H11	108.477	H10	C5	H12	108.346
H11	C5	H12	108.272

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

using model chemistry: PBEPBEultrafine/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	-0.058
2	C	-0.079
3	C	-0.126
4	C	-0.378
5	C	-0.378
6	H	0.168
7	H	0.141
8	H	0.149
9	H	0.136
10	H	0.141
11	H	0.149
12	H	0.136

	x	y	z	Total
	-1.165	3.902	0.000	4.072
CHELPG
AIM
ESP

	x	y	z
x	6.529	-0.658	0.000
y	-0.658	9.355	0.000
z	0.000	0.000	7.286

<r²>	129.870
(<r²>)^1/2	11.396

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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