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	hartrees
Energy at 0K	-211.290575
Energy at 298.15K	-211.297681
HF Energy	-211.290575
Nuclear repulsion energy	157.626575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3035	22.98
2	A'	3046	3029	36.03
3	A'	2975	2959	16.92
4	A'	2946	2930	6.77
5	A'	2255	2243	6.19
6	A'	1474	1466	6.17
7	A'	1463	1455	5.31
8	A'	1385	1378	0.72
9	A'	1306	1299	6.84
10	A'	1157	1151	2.58
11	A'	1095	1089	3.25
12	A'	893	888	0.67
13	A'	745	741	0.42
14	A'	536	533	1.04
15	A'	341	339	0.22
16	A'	275	274	1.06
17	A'	214	213	1.81
18	A"	3051	3034	13.96
19	A"	3042	3025	0.70
20	A"	2972	2956	16.76
21	A"	1453	1445	1.72
22	A"	1450	1442	1.03
23	A"	1363	1355	0.57
24	A"	1279	1272	1.27
25	A"	1082	1076	2.78
26	A"	941	935	0.00
27	A"	912	907	1.39
28	A"	555	552	0.01
29	A"	216	215	0.02
30	A"	185	184	4.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.404	-2.197	0.000
C2	0.027	-1.091	0.000
C3	-0.438	0.307	0.000
C4	0.027	1.038	1.289
C5	0.027	1.038	-1.289
H6	-1.543	0.274	0.000
H7	-0.373	2.064	1.298
H8	-0.325	0.519	2.192
H9	1.126	1.094	1.331
H10	-0.373	2.064	-1.298
H11	-0.325	0.519	-2.192
H12	1.126	1.094	-1.331

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1685	2.6427	3.5033	3.5033	3.1458	4.5213	3.5653	3.6225	4.5213	3.5653	3.6225
C2	1.1685		1.4742	2.4894	2.4894	2.0805	3.4347	2.7421	2.7841	3.4347	2.7421	2.7841
C3	2.6427	1.4742		1.5534	1.5534	1.1050	2.1845	2.2046	2.1987	2.1845	2.2046	2.1987
C4	3.5033	2.4894	1.5534		2.5785	2.1707	1.1006	1.0994	1.1004	2.8112	3.5370	2.8413
C5	3.5033	2.4894	1.5534	2.5785		2.1707	2.8112	3.5370	2.8413	1.1006	1.0994	1.1004
H6	3.1458	2.0805	1.1050	2.1707	2.1707		2.5013	2.5190	3.0924	2.5013	2.5190	3.0924
H7	4.5213	3.4347	2.1845	1.1006	2.8112	2.5013		1.7857	1.7850	2.5950	3.8162	3.1768
H8	3.5653	2.7421	2.2046	1.0994	3.5370	2.5190	1.7857		1.7825	3.8162	4.3832	3.8525
H9	3.6225	2.7841	2.1987	1.1004	2.8413	3.0924	1.7850	1.7825		3.1768	3.8525	2.6612
H10	4.5213	3.4347	2.1845	2.8112	1.1006	2.5013	2.5950	3.8162	3.1768		1.7857	1.7850
H11	3.5653	2.7421	2.2046	3.5370	1.0994	2.5190	3.8162	4.3832	3.8525	1.7857		1.7825
H12	3.6225	2.7841	2.1987	2.8413	1.1004	3.0924	3.1768	3.8525	2.6612	1.7850	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.609	C2	C3	C4	110.590
C2	C3	C5	110.590	C2	C3	H6	106.660
C3	C4	H7	109.608	C3	C4	H8	111.263
C3	C4	H9	110.736	C3	C5	H10	109.608
C3	C5	H11	111.263	C3	C5	H12	110.736
C4	C3	C5	112.188	C4	C3	H6	108.301
C5	C3	H6	108.301	H7	C4	H8	108.524
H7	C4	H9	108.384	H8	C4	H9	108.247
H10	C5	H11	108.524	H10	C5	H12	108.384
H11	C5	H12	108.247

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.341
2	C	0.290
3	C	-0.081
4	C	-0.343
5	C	-0.343
6	H	0.109
7	H	0.109
8	H	0.122
9	H	0.123
10	H	0.109
11	H	0.122
12	H	0.123

	x	y	z	Total
	-1.092	3.720	0.000	3.877
CHELPG
AIM
ESP

	x	y	z
x	5.909	-0.619	0.000
y	-0.619	8.603	0.000
z	0.000	0.000	6.672

<r²>	130.745
(<r²>)^1/2	11.434

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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