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	hartrees
Energy at 0K	-211.405932
Energy at 298.15K	-211.413163
HF Energy	-211.405932
Nuclear repulsion energy	158.429277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3034	20.84
2	A'	3120	3027	36.38
3	A'	3044	2954	17.61
4	A'	3040	2950	3.46
5	A'	2335	2266	11.37
6	A'	1488	1444	10.18
7	A'	1477	1434	7.25
8	A'	1408	1366	2.89
9	A'	1334	1294	7.09
10	A'	1184	1149	2.89
11	A'	1115	1082	3.83
12	A'	926	899	0.56
13	A'	769	746	0.64
14	A'	547	531	1.14
15	A'	356	345	0.22
16	A'	283	275	1.03
17	A'	218	212	2.24
18	A"	3126	3033	13.96
19	A"	3115	3023	0.04
20	A"	3041	2951	16.15
21	A"	1465	1422	1.47
22	A"	1465	1421	2.38
23	A"	1386	1345	3.94
24	A"	1309	1270	0.38
25	A"	1125	1092	2.67
26	A"	968	939	0.13
27	A"	931	904	1.57
28	A"	568	551	0.01
29	A"	219	213	0.01
30	A"	187	182	4.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.401	-2.187	0.000
C2	0.027	-1.088	0.000
C3	-0.435	0.311	0.000
C4	0.027	1.032	1.280
C5	0.027	1.032	-1.280
H6	-1.535	0.270	0.000
H7	-0.370	2.056	1.288
H8	-0.329	0.515	2.179
H9	1.123	1.085	1.322
H10	-0.370	2.056	-1.288
H11	-0.329	0.515	-2.179
H12	1.123	1.085	-1.322

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1612	2.6348	3.4850	3.4850	3.1287	4.5012	3.5472	3.6020	4.5012	3.5472	3.6020
C2	1.1612		1.4736	2.4770	2.4770	2.0700	3.4209	2.7285	2.7695	3.4209	2.7285	2.7695
C3	2.6348	1.4736		1.5403	1.5403	1.1012	2.1697	2.1914	2.1850	2.1697	2.1914	2.1850
C4	3.4850	2.4770	1.5403		2.5606	2.1591	1.0982	1.0970	1.0980	2.7930	3.5163	2.8246
C5	3.4850	2.4770	1.5403	2.5606		2.1591	2.7930	3.5163	2.8246	1.0982	1.0970	1.0980
H6	3.1287	2.0700	1.1012	2.1591	2.1591		2.4915	2.5029	3.0789	2.4915	2.5029	3.0789
H7	4.5012	3.4209	2.1697	1.0982	2.7930	2.4915		1.7815	1.7817	2.5756	3.7947	3.1602
H8	3.5472	2.7285	2.1914	1.0970	3.5163	2.5029	1.7815		1.7798	3.7947	4.3587	3.8336
H9	3.6020	2.7695	2.1850	1.0980	2.8246	3.0789	1.7817	1.7798		3.1602	3.8336	2.6449
H10	4.5012	3.4209	2.1697	2.7930	1.0982	2.4915	2.5756	3.7947	3.1602		1.7815	1.7817
H11	3.5472	2.7285	2.1914	3.5163	1.0970	2.5029	3.7947	4.3587	3.8336	1.7815		1.7798
H12	3.6020	2.7695	2.1850	2.8246	1.0980	3.0789	3.1602	3.8336	2.6449	1.7817	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.465	C2	C3	C4	110.520
C2	C3	C5	110.520	C2	C3	H6	106.120
C3	C4	H7	109.494	C3	C4	H8	111.273
C3	C4	H9	110.705	C3	C5	H10	109.494
C3	C5	H11	111.273	C3	C5	H12	110.705
C4	C3	C5	112.438	C4	C3	H6	108.500
C5	C3	H6	108.500	H7	C4	H8	108.494
H7	C4	H9	108.441	H8	C4	H9	108.359
H10	C5	H11	108.494	H10	C5	H12	108.441
H11	C5	H12	108.359

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.194
2	C	-0.305
3	C	0.227
4	C	1.092
5	C	1.092
6	H	-0.387
7	H	-0.281
8	H	-0.273
9	H	-0.209
10	H	-0.281
11	H	-0.273
12	H	-0.209

	x	y	z	Total
	-1.198	4.014	0.000	4.189
CHELPG
AIM
ESP

	x	y	z
x	6.939	-0.547	0.000
y	-0.547	9.642	0.000
z	0.000	0.000	7.825

<r²>	130.234
(<r²>)^1/2	11.412

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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