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	hartrees
Energy at 0K	-210.124277
Energy at 298.15K	-210.131836
HF Energy	-210.124277
Nuclear repulsion energy	158.859754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3000	20.24
2	A'	3149	2983	11.43
3	A'	3086	2923	1.36
4	A'	3076	2913	5.06
5	A'	2406	2279	2.99
6	A'	1578	1495	18.25
7	A'	1568	1485	10.60
8	A'	1477	1399	7.25
9	A'	1398	1324	2.04
10	A'	1225	1161	5.01
11	A'	1181	1118	11.58
12	A'	947	897	0.90
13	A'	792	750	0.57
14	A'	602	570	1.95
15	A'	370	351	0.17
16	A'	320	303	0.61
17	A'	257	243	1.32
18	A"	3163	2996	0.74
19	A"	3146	2980	4.48
20	A"	3075	2913	11.11
21	A"	1558	1476	0.00
22	A"	1555	1472	6.02
23	A"	1458	1381	11.10
24	A"	1345	1274	0.02
25	A"	1151	1090	2.90
26	A"	1004	951	0.15
27	A"	982	930	4.55
28	A"	635	602	0.33
29	A"	260	246	0.00
30	A"	225	213	3.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.155	-2.207	0.000
C2	-0.112	-1.077	0.000
C3	-0.425	0.355	0.000
C4	0.155	1.018	1.271
C5	0.155	1.018	-1.271
H6	-1.516	0.461	0.000
H7	-0.094	2.083	1.268
H8	-0.254	0.560	2.175
H9	1.243	0.910	1.280
H10	-0.094	2.083	-1.268
H11	-0.254	0.560	-2.175
H12	1.243	0.910	-1.280

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1613	2.6270	3.4668	3.4668	3.1485	4.4811	3.5440	3.5412	4.4811	3.5440	3.5412
C2	1.1613		1.4657	2.4650	2.4650	2.0829	3.4054	2.7264	2.7243	3.4054	2.7264	2.7243
C3	2.6270	1.4657		1.5464	1.5464	1.0965	2.1691	2.1916	2.1746	2.1691	2.1916	2.1746
C4	3.4668	2.4650	1.5464		2.5424	2.1720	1.0941	1.0928	1.0938	2.7650	3.5007	2.7760
C5	3.4668	2.4650	1.5464	2.5424		2.1720	2.7650	3.5007	2.7760	1.0941	1.0928	1.0938
H6	3.1485	2.0829	1.0965	2.1720	2.1720		2.5021	2.5165	3.0747	2.5021	2.5165	3.0747
H7	4.4811	3.4054	2.1691	1.0941	2.7650	2.5021		1.7799	1.7795	2.5362	3.7686	3.1081
H8	3.5440	2.7264	2.1916	1.0928	3.5007	2.5165	1.7799		1.7794	3.7686	4.3506	3.7823
H9	3.5412	2.7243	2.1746	1.0938	2.7760	3.0747	1.7795	1.7794		3.1081	3.7823	2.5604
H10	4.4811	3.4054	2.1691	2.7650	1.0941	2.5021	2.5362	3.7686	3.1081		1.7799	1.7795
H11	3.5440	2.7264	2.1916	3.5007	1.0928	2.5165	3.7686	4.3506	3.7823	1.7799		1.7794
H12	3.5412	2.7243	2.1746	2.7760	1.0938	3.0747	3.1081	3.7823	2.5604	1.7795	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.070	C2	C3	C4	109.808
C2	C3	C5	109.808	C2	C3	H6	107.897
C3	C4	H7	109.261	C3	C4	H8	111.109
C3	C4	H9	109.709	C3	C5	H10	109.261
C3	C5	H11	111.109	C3	C5	H12	109.709
C4	C3	C5	110.575	C4	C3	H6	109.352
C5	C3	H6	109.352	H7	C4	H8	108.952
H7	C4	H9	108.839	H8	C4	H9	108.932
H10	C5	H11	108.952	H10	C5	H12	108.839
H11	C5	H12	108.932

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

using model chemistry: M06-2X/3-21G*

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	-0.455
2	C	0.342
3	C	-0.385
4	C	-0.525
5	C	-0.525
6	H	0.264
7	H	0.208
8	H	0.219
9	H	0.215
10	H	0.208
11	H	0.219
12	H	0.215

	x	y	z	Total
	-0.639	3.743	0.000	3.797
CHELPG
AIM
ESP

	x	y	z
x	4.968	-0.347	0.000
y	-0.347	7.465	0.000
z	0.000	0.000	5.544

<r²>	128.665
(<r²>)^1/2	11.343

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

using model chemistry: M06-2X/3-21G*

States and conformations

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