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	hartrees
Energy at 0K	-211.442349
Energy at 298.15K	-211.449617
HF Energy	-211.442349
Nuclear repulsion energy	158.920074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3012	24.65
2	A'	3110	3006	40.68
3	A'	3039	2939	17.82
4	A'	3027	2927	3.86
5	A'	2351	2273	8.45
6	A'	1513	1463	11.08
7	A'	1503	1453	9.38
8	A'	1426	1379	3.22
9	A'	1354	1309	5.73
10	A'	1193	1153	3.51
11	A'	1130	1093	4.53
12	A'	925	895	0.53
13	A'	769	744	0.63
14	A'	555	537	1.22
15	A'	354	342	0.21
16	A'	285	275	1.03
17	A'	222	215	1.83
18	A"	3114	3010	15.40
19	A"	3105	3002	0.26
20	A"	3036	2936	17.02
21	A"	1492	1443	2.89
22	A"	1490	1441	1.67
23	A"	1405	1358	4.32
24	A"	1324	1280	0.44
25	A"	1124	1087	2.80
26	A"	971	939	0.04
27	A"	942	911	2.02
28	A"	578	559	0.02
29	A"	226	218	0.02
30	A"	191	185	4.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.400	-2.177	0.000
C2	0.027	-1.086	0.000
C3	-0.435	0.307	0.000
C4	0.027	1.030	1.279
C5	0.027	1.030	-1.279
H6	-1.531	0.267	0.000
H7	-0.369	2.048	1.290
H8	-0.323	0.514	2.175
H9	1.118	1.084	1.320
H10	-0.369	2.048	-1.290
H11	-0.323	0.514	-2.175
H12	1.118	1.084	-1.320

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1531	2.6213	3.4730	3.4730	3.1155	4.4844	3.5349	3.5907	4.4844	3.5349	3.5907
C2	1.1531		1.4682	2.4728	2.4728	2.0640	3.4125	2.7227	2.7643	3.4125	2.7227	2.7643
C3	2.6213	1.4682		1.5403	1.5403	1.0962	2.1676	2.1874	2.1809	2.1676	2.1874	2.1809
C4	3.4730	2.4728	1.5403		2.5583	2.1552	1.0926	1.0915	1.0925	2.7914	3.5097	2.8188
C5	3.4730	2.4728	1.5403	2.5583		2.1552	2.7914	3.5097	2.8188	1.0926	1.0915	1.0925
H6	3.1155	2.0640	1.0962	2.1552	2.1552		2.4867	2.4996	3.0695	2.4867	2.4996	3.0695
H7	4.4844	3.4125	2.1676	1.0926	2.7914	2.4867		1.7719	1.7720	2.5792	3.7892	3.1539
H8	3.5349	2.7227	2.1874	1.0915	3.5097	2.4996	1.7719		1.7699	3.7892	4.3495	3.8226
H9	3.5907	2.7643	2.1809	1.0925	2.8188	3.0695	1.7720	1.7699		3.1539	3.8226	2.6394
H10	4.4844	3.4125	2.1676	2.7914	1.0926	2.4867	2.5792	3.7892	3.1539		1.7719	1.7720
H11	3.5349	2.7227	2.1874	3.5097	1.0915	2.4996	3.7892	4.3495	3.8226	1.7719		1.7699
H12	3.5907	2.7643	2.1809	2.8188	1.0925	3.0695	3.1539	3.8226	2.6394	1.7720	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.481	C2	C3	C4	110.534
C2	C3	C5	110.534	C2	C3	H6	106.285
C3	C4	H7	109.657	C3	C4	H8	111.295
C3	C4	H9	110.718	C3	C5	H10	109.657
C3	C5	H11	111.295	C3	C5	H12	110.718
C4	C3	C5	112.293	C4	C3	H6	108.485
C5	C3	H6	108.485	H7	C4	H8	108.445
H7	C4	H9	108.375	H8	C4	H9	108.270
H10	C5	H11	108.445	H10	C5	H12	108.375
H11	C5	H12	108.270

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

using model chemistry: B3LYP/6-311G**

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	-0.234
2	C	0.072
3	C	-0.201
4	C	-0.267
5	C	-0.267
6	H	0.158
7	H	0.116
8	H	0.129
9	H	0.124
10	H	0.116
11	H	0.129
12	H	0.124

	x	y	z	Total
	-1.142	3.825	0.000	3.992
CHELPG
AIM
ESP

	x	y	z
x	5.984	-0.594	0.000
y	-0.594	8.525	0.000
z	0.000	0.000	6.741

<r²>	129.335
(<r²>)^1/2	11.373

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

using model chemistry: B3LYP/6-311G**

States and conformations

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