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	hartrees
Energy at 0K	-211.310858
Energy at 298.15K	-211.318070
HF Energy	-211.310858
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3013	19.78
2	A'	3170	3007	37.71
3	A'	3090	2930	9.10
4	A'	3086	2927	11.96
5	A'	2402	2278	8.61
6	A'	1541	1462	11.96
7	A'	1534	1455	8.22
8	A'	1457	1382	4.29
9	A'	1373	1303	6.27
10	A'	1214	1152	3.22
11	A'	1144	1085	6.30
12	A'	949	900	0.68
13	A'	784	744	0.85
14	A'	561	532	1.39
15	A'	362	344	0.23
16	A'	281	267	1.30
17	A'	210	200	1.95
18	A"	3175	3012	13.66
19	A"	3167	3003	0.00
20	A"	3084	2926	17.42
21	A"	1521	1443	4.66
22	A"	1518	1440	0.01
23	A"	1436	1362	4.68
24	A"	1344	1274	0.29
25	A"	1151	1092	2.05
26	A"	988	937	0.46
27	A"	956	906	2.48
28	A"	580	550	0.01
29	A"	208	197	0.21
30	A"	185	176	4.56

Atom	x (Å)	y (Å)	z (Å)
N1	0.388	-2.184	0.000
C2	0.031	-1.084	0.000
C3	-0.437	0.311	0.000
C4	0.031	1.030	1.276
C5	0.031	1.030	-1.276
H6	-1.533	0.271	0.000
H7	-0.362	2.051	1.284
H8	-0.320	0.517	2.175
H9	1.123	1.081	1.312
H10	-0.362	2.051	-1.284
H11	-0.320	0.517	-2.175
H12	1.123	1.081	-1.312

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1570	2.6287	3.4767	3.4767	3.1182	4.4891	3.5394	3.5947	4.4891	3.5394	3.5947
C2	1.1570		1.4717	2.4691	2.4691	2.0695	3.4107	2.7231	2.7570	3.4107	2.7231	2.7570
C3	2.6287	1.4717		1.5369	1.5369	1.0971	2.1635	2.1875	2.1787	2.1635	2.1875	2.1787
C4	3.4767	2.4691	1.5369		2.5514	2.1560	1.0943	1.0932	1.0943	2.7837	3.5060	2.8095
C5	3.4767	2.4691	1.5369	2.5514		2.1560	2.7837	3.5060	2.8095	1.0943	1.0932	1.0943
H6	3.1182	2.0695	1.0971	2.1560	2.1560		2.4874	2.5021	3.0713	2.4874	2.5021	3.0713
H7	4.4891	3.4107	2.1635	1.0943	2.7837	2.4874		1.7749	1.7747	2.5678	3.7840	3.1445
H8	3.5394	2.7231	2.1875	1.0932	3.5060	2.5021	1.7749		1.7738	3.7840	4.3495	3.8158
H9	3.5947	2.7570	2.1787	1.0943	2.8095	3.0713	1.7747	1.7738		3.1445	3.8158	2.6243
H10	4.4891	3.4107	2.1635	2.7837	1.0943	2.4874	2.5678	3.7840	3.1445		1.7749	1.7747
H11	3.5394	2.7231	2.1875	3.5060	1.0932	2.5021	3.7840	4.3495	3.8158	1.7749		1.7738
H12	3.5947	2.7570	2.1787	2.8095	1.0943	3.0713	3.1445	3.8158	2.6243	1.7747	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.492	C2	C3	C4	110.285
C2	C3	C5	110.285	C2	C3	H6	106.426
C3	C4	H7	109.470	C3	C4	H8	111.433
C3	C4	H9	110.668	C3	C5	H10	109.470
C3	C5	H11	111.433	C3	C5	H12	110.668
C4	C3	C5	112.200	C4	C3	H6	108.725
C5	C3	H6	108.725	H7	C4	H8	108.465
H7	C4	H9	108.365	H8	C4	H9	108.360
H10	C5	H11	108.465	H10	C5	H12	108.365
H11	C5	H12	108.360

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

using model chemistry: wB97X-D/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	-0.463
2	C	0.339
3	C	-0.211
4	C	-0.494
5	C	-0.494
6	H	0.212
7	H	0.178
8	H	0.191
9	H	0.186
10	H	0.178
11	H	0.191
12	H	0.186

	x	y	z	Total
	-1.148	3.848	0.000	4.016
CHELPG
AIM
ESP

	x	y	z
x	5.540	-0.654	0.000
y	-0.654	7.993	0.000
z	0.000	0.000	6.022

<r²>	128.773
(<r²>)^1/2	11.348

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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