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	hartrees
Energy at 0K	-211.405934
Energy at 298.15K	-211.413163
HF Energy	-211.405934
Nuclear repulsion energy	158.426350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3035	20.94
2	A'	3121	3028	36.27
3	A'	3045	2955	17.56
4	A'	3041	2951	3.51
5	A'	2335	2266	11.36
6	A'	1488	1444	9.97
7	A'	1477	1434	7.51
8	A'	1408	1366	2.81
9	A'	1334	1294	7.12
10	A'	1185	1150	2.89
11	A'	1115	1082	3.82
12	A'	926	899	0.56
13	A'	769	746	0.63
14	A'	547	531	1.15
15	A'	356	345	0.24
16	A'	283	274	1.03
17	A'	218	211	2.22
18	A"	3126	3034	13.92
19	A"	3116	3024	0.10
20	A"	3041	2951	16.16
21	A"	1465	1422	3.72
22	A"	1464	1421	0.16
23	A"	1386	1345	3.94
24	A"	1308	1270	0.38
25	A"	1125	1092	2.68
26	A"	968	939	0.13
27	A"	931	904	1.58
28	A"	568	551	0.01
29	A"	219	212	0.01
30	A"	187	182	4.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.401	-2.188	0.000
C2	0.027	-1.088	0.000
C3	-0.435	0.311	0.000
C4	0.027	1.033	1.280
C5	0.027	1.033	-1.280
H6	-1.535	0.270	0.000
H7	-0.372	2.056	1.288
H8	-0.327	0.514	2.179
H9	1.123	1.087	1.322
H10	-0.372	2.056	-1.288
H11	-0.327	0.514	-2.179
H12	1.123	1.087	-1.322

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1612	2.6348	3.4854	3.4854	3.1282	4.5014	3.5465	3.6040	4.5014	3.5465	3.6040
C2	1.1612		1.4736	2.4772	2.4772	2.0699	3.4209	2.7279	2.7706	3.4209	2.7279	2.7706
C3	2.6348	1.4736		1.5404	1.5404	1.1012	2.1696	2.1914	2.1849	2.1696	2.1914	2.1849
C4	3.4854	2.4772	1.5404		2.5605	2.1590	1.0982	1.0970	1.0980	2.7935	3.5163	2.8237
C5	3.4854	2.4772	1.5404	2.5605		2.1590	2.7935	3.5163	2.8237	1.0982	1.0970	1.0980
H6	3.1282	2.0699	1.1012	2.1590	2.1590		2.4906	2.5035	3.0788	2.4906	2.5035	3.0788
H7	4.5014	3.4209	2.1696	1.0982	2.7935	2.4906		1.7815	1.7817	2.5767	3.7954	3.1599
H8	3.5465	2.7279	2.1914	1.0970	3.5163	2.5035	1.7815		1.7798	3.7954	4.3588	3.8326
H9	3.6040	2.7706	2.1849	1.0980	2.8237	3.0788	1.7817	1.7798		3.1599	3.8326	2.6431
H10	4.5014	3.4209	2.1696	2.7935	1.0982	2.4906	2.5767	3.7954	3.1599		1.7815	1.7817
H11	3.5465	2.7279	2.1914	3.5163	1.0970	2.5035	3.7954	4.3588	3.8326	1.7815		1.7798
H12	3.6040	2.7706	2.1849	2.8237	1.0980	3.0788	3.1599	3.8326	2.6431	1.7817	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.506	C2	C3	C4	110.533
C2	C3	C5	110.533	C2	C3	H6	106.109
C3	C4	H7	109.487	C3	C4	H8	111.276
C3	C4	H9	110.702	C3	C5	H10	109.487
C3	C5	H11	111.276	C3	C5	H12	110.702
C4	C3	C5	112.433	C4	C3	H6	108.495
C5	C3	H6	108.495	H7	C4	H8	108.496
H7	C4	H9	108.441	H8	C4	H9	108.364
H10	C5	H11	108.496	H10	C5	H12	108.441
H11	C5	H12	108.364

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

using model chemistry: B3LYP/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	-0.306
3	C	0.227
4	C	1.092
5	C	1.092
6	H	-0.386
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
	-1.197	4.015	0.000	4.190
CHELPG
AIM
ESP

	x	y	z
x	6.938	-0.546	0.000
y	-0.546	9.643	0.000
z	0.000	0.000	7.825

<r²>	130.245
(<r²>)^1/2	11.412

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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