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	hartrees
Energy at 0K	-211.159540
Energy at 298.15K	-211.166822
HF Energy	-210.919781
Nuclear repulsion energy	158.700174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3183	21.28
2	A'	3177	3177	36.18
3	A'	3093	3093	15.94
4	A'	3087	3087	4.83
5	A'	2298	2298	1.74
6	A'	1547	1547	8.14
7	A'	1538	1538	6.51
8	A'	1458	1458	1.94
9	A'	1375	1375	7.02
10	A'	1217	1217	2.48
11	A'	1146	1146	4.51
12	A'	946	946	0.56
13	A'	781	781	0.69
14	A'	552	552	1.13
15	A'	357	357	0.21
16	A'	291	291	0.79
17	A'	222	222	2.34
18	A"	3182	3182	13.43
19	A"	3173	3173	0.37
20	A"	3090	3090	15.63
21	A"	1527	1527	2.75
22	A"	1525	1525	0.50
23	A"	1436	1436	2.20
24	A"	1353	1353	0.68
25	A"	1151	1151	2.06
26	A"	991	991	0.20
27	A"	956	956	1.83
28	A"	568	568	0.04
29	A"	235	235	0.01
30	A"	186	186	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.189	0.000
C2	0.027	-1.084	0.000
C3	-0.440	0.312	0.000
C4	0.027	1.032	1.275
C5	0.027	1.032	-1.275
H6	-1.534	0.274	0.000
H7	-0.364	2.051	1.284
H8	-0.324	0.519	2.170
H9	1.116	1.080	1.311
H10	-0.364	2.051	-1.284
H11	-0.324	0.519	-2.170
H12	1.116	1.080	-1.311

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1682	2.6403	3.4850	3.4850	3.1354	4.4966	3.5462	3.5937	4.4966	3.5462	3.5937
C2	1.1682		1.4721	2.4705	2.4705	2.0690	3.4103	2.7207	2.7553	3.4103	2.7207	2.7553
C3	2.6403	1.4721		1.5363	1.5363	1.0951	2.1626	2.1830	2.1746	2.1626	2.1830	2.1746
C4	3.4850	2.4705	1.5363		2.5493	2.1528	1.0913	1.0902	1.0911	2.7812	3.5005	2.8062
C5	3.4850	2.4705	1.5363	2.5493		2.1528	2.7812	3.5005	2.8062	1.0913	1.0902	1.0911
H6	3.1354	2.0690	1.0951	2.1528	2.1528		2.4847	2.4966	3.0646	2.4847	2.4966	3.0646
H7	4.4966	3.4103	2.1626	1.0913	2.7812	2.4847		1.7708	1.7700	2.5671	3.7786	3.1407
H8	3.5462	2.7207	2.1830	1.0902	3.5005	2.4966	1.7708		1.7686	3.7786	4.3404	3.8090
H9	3.5937	2.7553	2.1746	1.0911	2.8062	3.0646	1.7700	1.7686		3.1407	3.8090	2.6220
H10	4.4966	3.4103	2.1626	2.7812	1.0913	2.4847	2.5671	3.7786	3.1407		1.7708	1.7700
H11	3.5462	2.7207	2.1830	3.5005	1.0902	2.4966	3.7786	4.3404	3.8090	1.7708		1.7686
H12	3.5937	2.7553	2.1746	2.8062	1.0911	3.0646	3.1407	3.8090	2.6220	1.7700	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.523	C2	C3	C4	110.393
C2	C3	C5	110.393	C2	C3	H6	106.473
C3	C4	H7	109.618	C3	C4	H8	111.301
C3	C4	H9	110.569	C3	C5	H10	109.618
C3	C5	H11	111.301	C3	C5	H12	110.569
C4	C3	C5	112.132	C4	C3	H6	108.628
C5	C3	H6	108.628	H7	C4	H8	108.533
H7	C4	H9	108.396	H8	C4	H9	108.348
H10	C5	H11	108.533	H10	C5	H12	108.396
H11	C5	H12	108.348

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

using model chemistry: B2PLYP/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	-0.433
2	C	0.305
3	C	-0.153
4	C	-0.313
5	C	-0.313
6	H	0.152
7	H	0.119
8	H	0.130
9	H	0.128
10	H	0.119
11	H	0.130
12	H	0.128

	x	y	z	Total
	-1.102	3.740	0.000	3.899
CHELPG
AIM
ESP

	x	y	z
x	5.526	-0.636	0.000
y	-0.636	8.000	0.000
z	0.000	0.000	6.053

<r²>	129.324
(<r²>)^1/2	11.372

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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