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	hartrees
Energy at 0K	-211.095589
Energy at 298.15K	-211.102702
HF Energy	-211.095589
Nuclear repulsion energy	157.897384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3042	18.55
2	A'	3079	3035	31.52
3	A'	2999	2956	16.43
4	A'	2971	2929	5.58
5	A'	2276	2243	7.25
6	A'	1492	1471	9.85
7	A'	1482	1460	8.89
8	A'	1397	1377	2.37
9	A'	1317	1298	5.89
10	A'	1168	1151	3.22
11	A'	1101	1085	5.06
12	A'	918	905	1.78
13	A'	763	752	0.38
14	A'	539	532	1.28
15	A'	343	338	0.14
16	A'	278	274	0.68
17	A'	214	211	1.82
18	A"	3085	3041	12.27
19	A"	3075	3031	0.64
20	A"	2997	2954	15.46
21	A"	1470	1449	3.02
22	A"	1468	1447	1.25
23	A"	1375	1355	3.80
24	A"	1288	1270	0.85
25	A"	1107	1091	2.45
26	A"	954	940	0.18
27	A"	918	905	2.60
28	A"	556	548	0.10
29	A"	224	221	0.01
30	A"	180	178	3.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.408	-2.197	0.000
C2	0.026	-1.086	0.000
C3	-0.439	0.310	0.000
C4	0.026	1.035	1.281
C5	0.026	1.035	-1.281
H6	-1.546	0.274	0.000
H7	-0.372	2.063	1.289
H8	-0.326	0.517	2.187
H9	1.127	1.089	1.319
H10	-0.372	2.063	-1.289
H11	-0.326	0.517	-2.187
H12	1.127	1.089	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1739	2.6458	3.4971	3.4971	3.1503	4.5185	3.5613	3.6131	4.5185	3.5613	3.6131
C2	1.1739		1.4719	2.4782	2.4782	2.0796	3.4265	2.7344	2.7723	3.4265	2.7344	2.7723
C3	2.6458	1.4719		1.5437	1.5437	1.1078	2.1771	2.1997	2.1909	2.1771	2.1997	2.1909
C4	3.4971	2.4782	1.5437		2.5619	2.1662	1.1029	1.1017	1.1026	2.7962	3.5241	2.8240
C5	3.4971	2.4782	1.5437	2.5619		2.1662	2.7962	3.5241	2.8240	1.1029	1.1017	1.1026
H6	3.1503	2.0796	1.1078	2.1662	2.1662		2.4980	2.5162	3.0904	2.4980	2.5162	3.0904
H7	4.5185	3.4265	2.1771	1.1029	2.7962	2.4980		1.7893	1.7881	2.5773	3.8045	3.1619
H8	3.5613	2.7344	2.1997	1.1017	3.5241	2.5162	1.7893		1.7864	3.8045	4.3740	3.8382
H9	3.6131	2.7723	2.1909	1.1026	2.8240	3.0904	1.7881	1.7864		3.1619	3.8382	2.6385
H10	4.5185	3.4265	2.1771	2.7962	1.1029	2.4980	2.5773	3.8045	3.1619		1.7893	1.7881
H11	3.5613	2.7344	2.1997	3.5241	1.1017	2.5162	3.8045	4.3740	3.8382	1.7893		1.7864
H12	3.6131	2.7723	2.1909	2.8240	1.1026	3.0904	3.1619	3.8382	2.6385	1.7881	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.464	C2	C3	C4	110.504
C2	C3	C5	110.504	C2	C3	H6	106.590
C3	C4	H7	109.562	C3	C4	H8	111.414
C3	C4	H9	110.662	C3	C5	H10	109.562
C3	C5	H11	111.414	C3	C5	H12	110.662
C4	C3	C5	112.150	C4	C3	H6	108.446
C5	C3	H6	108.446	H7	C4	H8	108.514
H7	C4	H9	108.333	H8	C4	H9	108.275
H10	C5	H11	108.514	H10	C5	H12	108.333
H11	C5	H12	108.275

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

using model chemistry: PBEPBE/6-31G*

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	-0.468
2	C	0.363
3	C	-0.206
4	C	-0.479
5	C	-0.479
6	H	0.199
7	H	0.171
8	H	0.183
9	H	0.180
10	H	0.171
11	H	0.183
12	H	0.180

	x	y	z	Total
	-1.097	3.732	0.000	3.890
CHELPG
AIM
ESP

	x	y	z
x	5.646	-0.691	0.000
y	-0.691	8.391	0.000
z	0.000	0.000	6.265

<r²>	130.083
(<r²>)^1/2	11.405

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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