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	hartrees
Energy at 0K	-211.162301
Energy at 298.15K	-211.169557
HF Energy	-211.162301
Nuclear repulsion energy	159.013700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3041	17.68
2	A'	3152	3033	31.32
3	A'	3067	2951	8.88
4	A'	3063	2947	10.24
5	A'	2364	2275	12.97
6	A'	1486	1430	10.37
7	A'	1475	1419	8.91
8	A'	1402	1349	3.82
9	A'	1335	1285	6.71
10	A'	1189	1144	2.70
11	A'	1114	1072	4.12
12	A'	945	909	1.17
13	A'	783	753	0.52
14	A'	552	531	1.19
15	A'	355	342	0.22
16	A'	285	274	0.95
17	A'	219	210	2.25
18	A"	3159	3040	12.00
19	A"	3149	3030	0.02
20	A"	3062	2946	15.01
21	A"	1462	1406	3.93
22	A"	1460	1405	0.19
23	A"	1381	1329	5.74
24	A"	1308	1258	0.17
25	A"	1143	1100	2.22
26	A"	974	937	0.40
27	A"	928	893	1.96
28	A"	575	553	0.00
29	A"	222	213	0.01
30	A"	187	180	4.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.402	-2.179	0.000
C2	0.027	-1.081	0.000
C3	-0.435	0.311	0.000
C4	0.027	1.027	1.273
C5	0.027	1.027	-1.273
H6	-1.535	0.267	0.000
H7	-0.369	2.051	1.282
H8	-0.326	0.510	2.173
H9	1.122	1.079	1.311
H10	-0.369	2.051	-1.282
H11	-0.326	0.510	-2.173
H12	1.122	1.079	-1.311

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1599	2.6268	3.4699	3.4699	3.1199	4.4865	3.5328	3.5850	4.4865	3.5328	3.5850
C2	1.1599		1.4669	2.4630	2.4630	2.0632	3.4075	2.7162	2.7545	3.4075	2.7162	2.7545
C3	2.6268	1.4669		1.5316	1.5316	1.1012	2.1620	2.1846	2.1757	2.1620	2.1846	2.1757
C4	3.4699	2.4630	1.5316		2.5456	2.1535	1.0977	1.0965	1.0975	2.7803	3.5021	2.8072
C5	3.4699	2.4630	1.5316	2.5456		2.1535	2.7803	3.5021	2.8072	1.0977	1.0965	1.0975
H6	3.1199	2.0632	1.1012	2.1535	2.1535		2.4871	2.4984	3.0726	2.4871	2.4984	3.0726
H7	4.4865	3.4075	2.1620	1.0977	2.7803	2.4871		1.7809	1.7804	2.5632	3.7829	3.1451
H8	3.5328	2.7162	2.1846	1.0965	3.5021	2.4984	1.7809		1.7789	3.7829	4.3457	3.8159
H9	3.5850	2.7545	2.1757	1.0975	2.8072	3.0726	1.7804	1.7789		3.1451	3.8159	2.6225
H10	4.4865	3.4075	2.1620	2.7803	1.0977	2.4871	2.5632	3.7829	3.1451		1.7809	1.7804
H11	3.5328	2.7162	2.1846	3.5021	1.0965	2.4984	3.7829	4.3457	3.8159	1.7809		1.7789
H12	3.5850	2.7545	2.1757	2.8072	1.0975	3.0726	3.1451	3.8159	2.6225	1.7804	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.455	C2	C3	C4	110.429
C2	C3	C5	110.429	C2	C3	H6	106.033
C3	C4	H7	109.518	C3	C4	H8	111.381
C3	C4	H9	110.608	C3	C5	H10	109.518
C3	C5	H11	111.381	C3	C5	H12	110.608
C4	C3	C5	112.406	C4	C3	H6	108.654
C5	C3	H6	108.654	H7	C4	H8	108.513
H7	C4	H9	108.397	H8	C4	H9	108.347
H10	C5	H11	108.513	H10	C5	H12	108.397
H11	C5	H12	108.347

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

using model chemistry: HSEh1PBE/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	-0.300
2	C	-0.108
3	C	-0.199
4	C	0.777
5	C	0.777
6	H	-0.202
7	H	-0.148
8	H	-0.144
9	H	-0.080
10	H	-0.148
11	H	-0.144
12	H	-0.080

	x	y	z	Total
	-1.200	4.013	0.000	4.188
CHELPG
AIM
ESP

	x	y	z
x	6.869	-0.545	0.000
y	-0.545	9.534	0.000
z	0.000	0.000	7.728

<r²>	129.070
(<r²>)^1/2	11.361

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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