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	hartrees
Energy at 0K	-211.371568
Energy at 298.15K	-211.378827
HF Energy	-211.371568
Nuclear repulsion energy	159.388289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3026	19.01
2	A'	3132	3020	31.49
3	A'	3053	2944	16.14
4	A'	3044	2935	2.49
5	A'	2364	2280	11.73
6	A'	1508	1454	11.59
7	A'	1499	1445	10.52
8	A'	1422	1372	3.88
9	A'	1350	1302	5.54
10	A'	1194	1152	3.58
11	A'	1128	1088	5.13
12	A'	934	901	0.97
13	A'	776	749	0.45
14	A'	556	536	1.26
15	A'	351	338	0.21
16	A'	283	273	1.02
17	A'	219	211	1.83
18	A"	3137	3025	12.20
19	A"	3128	3017	0.37
20	A"	3051	2942	15.29
21	A"	1487	1434	4.43
22	A"	1485	1432	0.50
23	A"	1400	1350	5.44
24	A"	1321	1273	0.19
25	A"	1133	1092	3.27
26	A"	974	940	0.16
27	A"	940	907	2.14
28	A"	580	559	0.06
29	A"	223	216	0.03
30	A"	190	183	4.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.398	-2.172	0.000
C2	0.027	-1.081	0.000
C3	-0.433	0.308	0.000
C4	0.027	1.026	1.274
C5	0.027	1.026	-1.274
H6	-1.528	0.265	0.000
H7	-0.368	2.044	1.284
H8	-0.323	0.511	2.169
H9	1.117	1.080	1.314
H10	-0.368	2.044	-1.284
H11	-0.323	0.511	-2.169
H12	1.117	1.080	-1.314

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1522	2.6153	3.4617	3.4617	3.1062	4.4727	3.5243	3.5800	4.4727	3.5243	3.5800
C2	1.1522		1.4632	2.4617	2.4617	2.0569	3.4012	2.7132	2.7537	3.4012	2.7132	2.7537
C3	2.6153	1.4632		1.5328	1.5328	1.0960	2.1602	2.1814	2.1738	2.1602	2.1814	2.1738
C4	3.4617	2.4617	1.5328		2.5474	2.1497	1.0919	1.0908	1.0917	2.7812	3.4987	2.8083
C5	3.4617	2.4617	1.5328	2.5474		2.1497	2.7812	3.4987	2.8083	1.0919	1.0908	1.0917
H6	3.1062	2.0569	1.0960	2.1497	2.1497		2.4821	2.4937	3.0641	2.4821	2.4937	3.0641
H7	4.4727	3.4012	2.1602	1.0919	2.7812	2.4821		1.7706	1.7702	2.5684	3.7786	3.1438
H8	3.5243	2.7132	2.1814	1.0908	3.4987	2.4937	1.7706		1.7688	3.7786	4.3383	3.8118
H9	3.5800	2.7537	2.1738	1.0917	2.8083	3.0641	1.7702	1.7688		3.1438	3.8118	2.6281
H10	4.4727	3.4012	2.1602	2.7812	1.0919	2.4821	2.5684	3.7786	3.1438		1.7706	1.7702
H11	3.5243	2.7132	2.1814	3.4987	1.0908	2.4937	3.7786	4.3383	3.8118	1.7706		1.7688
H12	3.5800	2.7537	2.1738	2.8083	1.0917	3.0641	3.1438	3.8118	2.6281	1.7702	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.563	C2	C3	C4	110.483
C2	C3	C5	110.483	C2	C3	H6	106.090
C3	C4	H7	109.626	C3	C4	H8	111.380
C3	C4	H9	110.721	C3	C5	H10	109.626
C3	C5	H11	111.380	C3	C5	H12	110.721
C4	C3	C5	112.389	C4	C3	H6	108.580
C5	C3	H6	108.580	H7	C4	H8	108.425
H7	C4	H9	108.325	H8	C4	H9	108.278
H10	C5	H11	108.425	H10	C5	H12	108.325
H11	C5	H12	108.278

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

using model chemistry: B3PW91/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	-0.116
2	C	-0.030
3	C	-0.114
4	C	-0.380
5	C	-0.380
6	H	0.168
7	H	0.142
8	H	0.148
9	H	0.136
10	H	0.142
11	H	0.148
12	H	0.136

	x	y	z	Total
	-1.178	3.974	0.000	4.145
CHELPG
AIM
ESP

	x	y	z
x	6.275	-0.626	0.000
y	-0.626	8.933	0.000
z	0.000	0.000	6.950

<r²>	128.546
(<r²>)^1/2	11.338

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

using model chemistry: B3PW91/TZVP

States and conformations

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