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	hartrees
Energy at 0K	-208.559373
Energy at 298.15K	-208.566347
HF Energy	-208.559373
Nuclear repulsion energy	156.644328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3132	0.03
2	A'	3543	3129	0.05
3	A'	3398	3001	0.19
4	A'	3366	2973	0.32
5	A'	2437	2152	9.20
6	A'	1694	1496	4.87
7	A'	1688	1491	8.08
8	A'	1586	1401	0.92
9	A'	1464	1293	11.39
10	A'	1299	1148	4.50
11	A'	1219	1076	8.51
12	A'	1013	895	1.29
13	A'	822	726	0.64
14	A'	566	500	1.90
15	A'	363	320	0.15
16	A'	278	246	0.79
17	A'	214	189	0.84
18	A"	3545	3131	0.00
19	A"	3542	3128	0.03
20	A"	3366	2973	0.28
21	A"	1685	1488	2.40
22	A"	1681	1485	0.36
23	A"	1569	1385	0.83
24	A"	1454	1284	0.81
25	A"	1245	1099	1.62
26	A"	1067	943	0.71
27	A"	1027	907	3.00
28	A"	579	512	0.01
29	A"	218	193	0.04
30	A"	192	169	2.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.151	-2.261	0.000
C2	-0.102	-1.097	0.000
C3	-0.410	0.370	0.000
C4	0.151	1.039	1.286
C5	0.151	1.039	-1.286
H6	-1.512	0.471	0.000
H7	-0.115	2.105	1.288
H8	-0.271	0.568	2.183
H9	1.244	0.949	1.320
H10	-0.115	2.105	-1.288
H11	-0.271	0.568	-2.183
H12	1.244	0.949	-1.320

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1912	2.6901	3.5422	3.5422	3.1986	4.5594	3.5979	3.6392	4.5594	3.5979	3.6392
C2	1.1912		1.4989	2.5065	2.5065	2.1091	3.4511	2.7505	2.7825	3.4511	2.7505	2.7825
C3	2.6901	1.4989		1.5546	1.5546	1.1070	2.1807	2.1963	2.1940	2.1807	2.1963	2.1940
C4	3.5422	2.5065	1.5546		2.5722	2.1778	1.0978	1.0975	1.0974	2.7986	3.5263	2.8276
C5	3.5422	2.5065	1.5546	2.5722		2.1778	2.7986	3.5263	2.8276	1.0978	1.0975	1.0974
H6	3.1986	2.1091	1.1070	2.1778	2.1778		2.5058	2.5132	3.0932	2.5058	2.5132	3.0932
H7	4.5594	3.4511	2.1807	1.0978	2.7986	2.5058		1.7852	1.7840	2.5764	3.7994	3.1598
H8	3.5979	2.7505	2.1963	1.0975	3.5263	2.5132	1.7852		1.7845	3.7994	4.3660	3.8355
H9	3.6392	2.7825	2.1940	1.0974	2.8276	3.0932	1.7840	1.7845		3.1598	3.8355	2.6400
H10	4.5594	3.4511	2.1807	2.7986	1.0978	2.5058	2.5764	3.7994	3.1598		1.7852	1.7840
H11	3.5979	2.7505	2.1963	3.5263	1.0975	2.5132	3.7994	4.3660	3.8355	1.7852		1.7845
H12	3.6392	2.7825	2.1940	2.8276	1.0974	3.0932	3.1598	3.8355	2.6400	1.7840	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.590	C2	C3	C4	110.331
C2	C3	C5	110.331	C2	C3	H6	107.100
C3	C4	H7	109.394	C3	C4	H8	110.639
C3	C4	H9	110.454	C3	C5	H10	109.394
C3	C5	H11	110.639	C3	C5	H12	110.454
C4	C3	C5	111.649	C4	C3	H6	108.646
C5	C3	H6	108.646	H7	C4	H8	108.814
H7	C4	H9	108.712	H8	C4	H9	108.784
H10	C5	H11	108.814	H10	C5	H12	108.712
H11	C5	H12	108.784

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.192
2	C	0.057
3	C	-0.053
4	C	-0.227
5	C	-0.227
6	H	0.105
7	H	0.088
8	H	0.091
9	H	0.090
10	H	0.088
11	H	0.091
12	H	0.090

	x	y	z	Total
	-0.542	3.164	0.000	3.210
CHELPG
AIM
ESP

	x	y	z
x	2.738	-0.298	0.000
y	-0.298	4.728	0.000
z	0.000	0.000	2.989

<r²>	130.707
(<r²>)^1/2	11.433

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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