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	hartrees
Energy at 0K	-210.979324
Energy at 298.15K	-210.972403
HF Energy	-209.997205
Nuclear repulsion energy	159.505332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3285	39.55
2	A'	3280	3280	54.65
3	A'	3223	3223	4.34
4	A'	3203	3203	19.67
5	A'	2612	2612	16.80
6	A'	1645	1645	8.07
7	A'	1635	1635	5.56
8	A'	1564	1564	2.52
9	A'	1481	1481	9.51
10	A'	1297	1297	3.17
11	A'	1227	1227	6.19
12	A'	991	991	0.39
13	A'	814	814	3.22
14	A'	598	598	1.82
15	A'	377	377	0.48
16	A'	312	312	1.86
17	A'	242	242	2.90
18	A"	3282	3282	20.48
19	A"	3273	3273	0.54
20	A"	3199	3199	23.64
21	A"	1625	1625	2.83
22	A"	1622	1622	0.07
23	A"	1543	1543	1.69
24	A"	1455	1455	0.27
25	A"	1224	1224	1.46
26	A"	1045	1045	0.37
27	A"	1015	1015	1.39
28	A"	626	626	0.10
29	A"	244	244	0.01
30	A"	208	208	6.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.399	-2.166	0.000
C2	0.028	-1.093	0.000
C3	-0.440	0.311	0.000
C4	0.028	1.026	1.276
C5	0.028	1.026	-1.276
H6	-1.527	0.270	0.000
H7	-0.360	2.042	1.289
H8	-0.324	0.514	2.167
H9	1.114	1.075	1.318
H10	-0.360	2.042	-1.289
H11	-0.324	0.514	-2.167
H12	1.114	1.075	-1.318

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1349	2.6152	3.4577	3.4577	3.1047	4.4659	3.5214	3.5699	4.4659	3.5214	3.5699
C2	1.1349		1.4803	2.4742	2.4742	2.0675	3.4122	2.7210	2.7590	3.4122	2.7210	2.7590
C3	2.6152	1.4803		1.5360	1.5360	1.0878	2.1598	2.1798	2.1750	2.1598	2.1798	2.1750
C4	3.4577	2.4742	1.5360		2.5527	2.1494	1.0874	1.0864	1.0871	2.7867	3.4993	2.8122
C5	3.4577	2.4742	1.5360	2.5527		2.1494	2.7867	3.4993	2.8122	1.0874	1.0864	1.0871
H6	3.1047	2.0675	1.0878	2.1494	2.1494		2.4833	2.4907	3.0585	2.4833	2.4907	3.0585
H7	4.4659	3.4122	2.1598	1.0874	2.7867	2.4833		1.7627	1.7629	2.5789	3.7796	3.1470
H8	3.5214	2.7210	2.1798	1.0864	3.4993	2.4907	1.7627		1.7613	3.7796	4.3345	3.8111
H9	3.5699	2.7590	2.1750	1.0871	2.8122	3.0585	1.7629	1.7613		3.1470	3.8111	2.6352
H10	4.4659	3.4122	2.1598	2.7867	1.0874	2.4833	2.5789	3.7796	3.1470		1.7627	1.7629
H11	3.5214	2.7210	2.1798	3.4993	1.0864	2.4907	3.7796	4.3345	3.8111	1.7627		1.7613
H12	3.5699	2.7590	2.1750	2.8122	1.0871	3.0585	3.1470	3.8111	2.6352	1.7629	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.338	C2	C3	C4	110.205
C2	C3	C5	110.205	C2	C3	H6	106.221
C3	C4	H7	109.644	C3	C4	H8	111.290
C3	C4	H9	110.867	C3	C5	H10	109.644
C3	C5	H11	111.290	C3	C5	H12	110.867
C4	C3	C5	112.391	C4	C3	H6	108.804
C5	C3	H6	108.804	H7	C4	H8	108.369
H7	C4	H9	108.328	H8	C4	H9	108.255
H10	C5	H11	108.369	H10	C5	H12	108.328
H11	C5	H12	108.255

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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