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	hartrees
Energy at 0K	-211.190931
Energy at 298.15K	-211.198210
HF Energy	-211.190931
Nuclear repulsion energy	159.628091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3024	16.89
2	A'	3145	3018	29.33
3	A'	3064	2940	14.84
4	A'	3059	2935	2.21
5	A'	2384	2288	11.86
6	A'	1509	1448	12.09
7	A'	1499	1438	11.25
8	A'	1423	1365	4.74
9	A'	1354	1299	5.47
10	A'	1199	1150	3.42
11	A'	1131	1085	5.34
12	A'	943	905	1.10
13	A'	784	752	0.47
14	A'	560	537	1.26
15	A'	352	338	0.20
16	A'	285	273	0.98
17	A'	220	211	1.84
18	A"	3150	3023	11.40
19	A"	3142	3015	0.18
20	A"	3061	2938	13.83
21	A"	1487	1427	4.76
22	A"	1485	1425	0.39
23	A"	1401	1344	6.66
24	A"	1323	1270	0.12
25	A"	1143	1097	3.04
26	A"	979	940	0.30
27	A"	940	902	2.25
28	A"	584	560	0.06
29	A"	225	216	0.03
30	A"	190	183	4.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.400	-2.168	0.000
C2	0.027	-1.079	0.000
C3	-0.435	0.308	0.000
C4	0.027	1.023	1.270
C5	0.027	1.023	-1.270
H6	-1.530	0.264	0.000
H7	-0.366	2.042	1.280
H8	-0.322	0.509	2.167
H9	1.117	1.075	1.308
H10	-0.366	2.042	-1.280
H11	-0.322	0.509	-2.167
H12	1.117	1.075	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1510	2.6124	3.4548	3.4548	3.1045	4.4666	3.5189	3.5693	4.4666	3.5189	3.5693
C2	1.1510		1.4615	2.4562	2.4562	2.0561	3.3964	2.7091	2.7455	3.3964	2.7091	2.7455
C3	2.6124	1.4615		1.5294	1.5294	1.0960	2.1571	2.1790	2.1697	2.1571	2.1790	2.1697
C4	3.4548	2.4562	1.5294		2.5404	2.1482	1.0921	1.0909	1.0919	2.7745	3.4927	2.7992
C5	3.4548	2.4562	1.5294	2.5404		2.1482	2.7745	3.4927	2.7992	1.0921	1.0909	1.0919
H6	3.1045	2.0561	1.0960	2.1482	2.1482		2.4815	2.4927	3.0619	2.4815	2.4927	3.0619
H7	4.4666	3.3964	2.1571	1.0921	2.7745	2.4815		1.7714	1.7706	2.5607	3.7729	3.1355
H8	3.5189	2.7091	2.1790	1.0909	3.4927	2.4927	1.7714		1.7692	3.7729	4.3335	3.8030
H9	3.5693	2.7455	2.1697	1.0919	2.7992	3.0619	1.7706	1.7692		3.1355	3.8030	2.6151
H10	4.4666	3.3964	2.1571	2.7745	1.0921	2.4815	2.5607	3.7729	3.1355		1.7714	1.7706
H11	3.5189	2.7091	2.1790	3.4927	1.0909	2.4927	3.7729	4.3335	3.8030	1.7714		1.7692
H12	3.5693	2.7455	2.1697	2.7992	1.0919	3.0619	3.1355	3.8030	2.6151	1.7706	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.516	C2	C3	C4	110.396
C2	C3	C5	110.396	C2	C3	H6	106.136
C3	C4	H7	109.615	C3	C4	H8	111.424
C3	C4	H9	110.617	C3	C5	H10	109.615
C3	C5	H11	111.424	C3	C5	H12	110.617
C4	C3	C5	112.303	C4	C3	H6	108.695
C5	C3	H6	108.695	H7	C4	H8	108.477
H7	C4	H9	108.332	H8	C4	H9	108.293
H10	C5	H11	108.477	H10	C5	H12	108.332
H11	C5	H12	108.293

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

using model chemistry: PBE1PBE/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	-0.080
2	C	-0.082
3	C	-0.090
4	C	-0.379
5	C	-0.379
6	H	0.166
7	H	0.141
8	H	0.147
9	H	0.134
10	H	0.141
11	H	0.147
12	H	0.134

	x	y	z	Total
	-1.184	3.967	0.000	4.140
CHELPG
AIM
ESP

	x	y	z
x	6.270	-0.622	0.000
y	-0.622	8.882	0.000
z	0.000	0.000	6.930

<r²>	128.185
(<r²>)^1/2	11.322

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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