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	hartrees
Energy at 0K	-211.148318
Energy at 298.15K	-211.155585
HF Energy	-211.148318
Nuclear repulsion energy	159.134700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3028	16.99
2	A'	3166	3021	30.08
3	A'	3078	2937	15.68
4	A'	3070	2930	3.43
5	A'	2391	2281	9.84
6	A'	1521	1451	10.09
7	A'	1511	1441	8.72
8	A'	1432	1366	3.37
9	A'	1356	1294	6.34
10	A'	1203	1148	3.16
11	A'	1131	1079	5.65
12	A'	948	905	1.31
13	A'	786	750	0.57
14	A'	559	533	1.44
15	A'	354	337	0.19
16	A'	289	276	0.91
17	A'	222	212	2.14
18	A"	3172	3027	11.36
19	A"	3163	3018	0.29
20	A"	3076	2935	14.78
21	A"	1498	1430	3.86
22	A"	1496	1428	0.31
23	A"	1410	1346	4.87
24	A"	1328	1267	0.36
25	A"	1147	1094	2.02
26	A"	981	937	0.40
27	A"	942	899	2.70
28	A"	578	552	0.01
29	A"	230	220	0.01
30	A"	188	179	4.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.402	-2.178	0.000
C2	0.027	-1.081	0.000
C3	-0.437	0.310	0.000
C4	0.027	1.027	1.272
C5	0.027	1.027	-1.272
H6	-1.534	0.268	0.000
H7	-0.366	2.048	1.282
H8	-0.323	0.513	2.171
H9	1.118	1.079	1.309
H10	-0.366	2.048	-1.282
H11	-0.323	0.513	-2.171
H12	1.118	1.079	-1.309

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1594	2.6256	3.4690	3.4690	3.1202	4.4827	3.5327	3.5827	4.4827	3.5327	3.5827
C2	1.1594		1.4661	2.4625	2.4625	2.0636	3.4044	2.7158	2.7517	3.4044	2.7158	2.7517
C3	2.6256	1.4661		1.5324	1.5324	1.0981	2.1612	2.1830	2.1736	2.1612	2.1830	2.1736
C4	3.4690	2.4625	1.5324		2.5440	2.1520	1.0937	1.0925	1.0935	2.7783	3.4981	2.8027
C5	3.4690	2.4625	1.5324	2.5440		2.1520	2.7783	3.4981	2.8027	1.0937	1.0925	1.0935
H6	3.1202	2.0636	1.0981	2.1520	2.1520		2.4851	2.4979	3.0672	2.4851	2.4979	3.0672
H7	4.4827	3.4044	2.1612	1.0937	2.7783	2.4851		1.7739	1.7729	2.5640	3.7785	3.1392
H8	3.5327	2.7158	2.1830	1.0925	3.4981	2.4979	1.7739		1.7717	3.7785	4.3410	3.8082
H9	3.5827	2.7517	2.1736	1.0935	2.8027	3.0672	1.7729	1.7717		3.1392	3.8082	2.6176
H10	4.4827	3.4044	2.1612	2.7783	1.0937	2.4851	2.5640	3.7785	3.1392		1.7739	1.7729
H11	3.5327	2.7158	2.1830	3.4981	1.0925	2.4979	3.7785	4.3410	3.8082	1.7739		1.7717
H12	3.5827	2.7517	2.1736	2.8027	1.0935	3.0672	3.1392	3.8082	2.6176	1.7729	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.544	C2	C3	C4	110.400
C2	C3	C5	110.400	C2	C3	H6	106.288
C3	C4	H7	109.634	C3	C4	H8	111.441
C3	C4	H9	110.626	C3	C5	H10	109.634
C3	C5	H11	111.441	C3	C5	H12	110.626
C4	C3	C5	112.213	C4	C3	H6	108.666
C5	C3	H6	108.666	H7	C4	H8	108.470
H7	C4	H9	108.301	H8	C4	H9	108.283
H10	C5	H11	108.470	H10	C5	H12	108.301
H11	C5	H12	108.283

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

using model chemistry: HSEh1PBE/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	-0.478
2	C	0.354
3	C	-0.200
4	C	-0.378
5	C	-0.378
6	H	0.181
7	H	0.142
8	H	0.155
9	H	0.152
10	H	0.142
11	H	0.155
12	H	0.152

	x	y	z	Total
	-1.121	3.824	0.000	3.985
CHELPG
AIM
ESP

	x	y	z
x	5.584	-0.649	0.000
y	-0.649	8.136	0.000
z	0.000	0.000	6.146

<r²>	128.438
(<r²>)^1/2	11.333

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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