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	hartrees
Energy at 0K	-36.651168
Energy at 298.15K	-36.658364
HF Energy	-36.651168
Nuclear repulsion energy	85.444630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3020	50.12
2	A'	3094	3015	64.72
3	A'	3006	2929	7.35
4	A'	3000	2923	27.22
5	A'	2224	2168	8.08
6	A'	1530	1491	13.78
7	A'	1522	1483	10.68
8	A'	1443	1406	4.76
9	A'	1356	1321	5.76
10	A'	1197	1167	5.25
11	A'	1139	1109	9.09
12	A'	919	896	0.19
13	A'	753	734	1.16
14	A'	539	526	1.97
15	A'	349	340	0.19
16	A'	274	267	0.59
17	A'	212	207	1.09
18	A"	3095	3017	25.19
19	A"	3087	3008	1.70
20	A"	2996	2920	29.32
21	A"	1513	1474	2.43
22	A"	1510	1471	3.24
23	A"	1424	1388	7.04
24	A"	1325	1291	0.31
25	A"	1131	1102	4.76
26	A"	976	951	0.01
27	A"	949	925	2.58
28	A"	554	540	0.96
29	A"	213	208	0.01
30	A"	183	179	3.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.220	0.000
C2	0.027	-1.100	0.000
C3	-0.446	0.315	0.000
C4	0.027	1.047	1.293
C5	0.027	1.047	-1.293
H6	-1.546	0.281	0.000
H7	-0.370	2.070	1.301
H8	-0.325	0.531	2.194
H9	1.122	1.100	1.332
H10	-0.370	2.070	-1.301
H11	-0.325	0.531	-2.194
H12	1.122	1.100	-1.332

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1839	2.6761	3.5343	3.5343	3.1753	4.5501	3.5946	3.6469	4.5501	3.5946	3.6469
C2	1.1839		1.4922	2.5063	2.5063	2.0927	3.4492	2.7563	2.7951	3.4492	2.7563	2.7951
C3	2.6761	1.4922		1.5591	1.5591	1.1005	2.1853	2.2080	2.2015	2.1853	2.2080	2.2015
C4	3.5343	2.5063	1.5591		2.5867	2.1753	1.0974	1.0962	1.0970	2.8166	3.5430	2.8449
C5	3.5343	2.5063	1.5591	2.5867		2.1753	2.8166	3.5430	2.8449	1.0974	1.0962	1.0970
H6	3.1753	2.0927	1.1005	2.1753	2.1753		2.5048	2.5232	3.0920	2.5048	2.5232	3.0920
H7	4.5501	3.4492	2.1853	1.0974	2.8166	2.5048		1.7804	1.7798	2.6013	3.8190	3.1775
H8	3.5946	2.7563	2.2080	1.0962	3.5430	2.5232	1.7804		1.7780	3.8190	4.3883	3.8536
H9	3.6469	2.7951	2.2015	1.0970	2.8449	3.0920	1.7798	1.7780		3.1775	3.8536	2.6636
H10	4.5501	3.4492	2.1853	2.8166	1.0974	2.5048	2.6013	3.8190	3.1775		1.7804	1.7798
H11	3.5946	2.7563	2.2080	3.5430	1.0962	2.5232	3.8190	4.3883	3.8536	1.7804		1.7780
H12	3.6469	2.7951	2.2015	2.8449	1.0970	3.0920	3.1775	3.8536	2.6636	1.7798	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.518	C2	C3	C4	110.424
C2	C3	C5	110.424	C2	C3	H6	106.664
C3	C4	H7	109.463	C3	C4	H8	111.313
C3	C4	H9	110.755	C3	C5	H10	109.463
C3	C5	H11	111.313	C3	C5	H12	110.755
C4	C3	C5	112.098	C4	C3	H6	108.521
C5	C3	H6	108.521	H7	C4	H8	108.506
H7	C4	H9	108.399	H8	C4	H9	108.326
H10	C5	H11	108.506	H10	C5	H12	108.399
H11	C5	H12	108.326

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

using model chemistry: B3LYP/CEP-121G

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	0.233
2	C	-0.423
3	C	0.034
4	C	-0.503
5	C	-0.503
6	H	0.173
7	H	0.161
8	H	0.171
9	H	0.163
10	H	0.161
11	H	0.171
12	H	0.163

	x	y	z	Total
	-1.204	4.009	0.000	4.186
CHELPG
AIM
ESP

	x	y	z
x	6.122	-0.677	0.000
y	-0.677	8.777	0.000
z	0.000	0.000	6.700

<r²>	108.387
(<r²>)^1/2	10.411

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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