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	hartrees
Energy at 0K	-211.202877
Energy at 298.15K	-211.195862
HF Energy	-209.998000
Nuclear repulsion energy	159.666512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3106	40.55
2	A'	3291	3101	55.77
3	A'	3232	3045	4.48
4	A'	3220	3034	20.52
5	A'	2608	2457	14.34
6	A'	1653	1558	8.10
7	A'	1645	1549	5.39
8	A'	1578	1486	2.24
9	A'	1490	1404	9.32
10	A'	1305	1229	3.09
11	A'	1235	1164	6.18
12	A'	994	937	0.43
13	A'	817	770	3.24
14	A'	601	566	1.73
15	A'	379	357	0.46
16	A'	312	294	1.86
17	A'	242	228	2.80
18	A"	3293	3103	21.21
19	A"	3284	3094	0.81
20	A"	3215	3029	23.78
21	A"	1634	1539	2.81
22	A"	1632	1537	0.05
23	A"	1556	1466	1.45
24	A"	1463	1379	0.34
25	A"	1230	1159	1.53
26	A"	1051	991	0.31
27	A"	1023	964	1.29
28	A"	628	591	0.03
29	A"	244	230	0.01
30	A"	209	197	6.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.416	-2.191	0.000
C2	0.025	-1.078	0.000
C3	-0.445	0.313	0.000
C4	0.025	1.030	1.268
C5	0.025	1.030	-1.268
H6	-1.541	0.278	0.000
H7	-0.363	2.052	1.278
H8	-0.325	0.517	2.167
H9	1.116	1.073	1.299
H10	-0.363	2.052	-1.278
H11	-0.325	0.517	-2.167
H12	1.116	1.073	-1.299

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1801	2.6478	3.4839	3.4839	3.1509	4.4994	3.5462	3.5823	4.4994	3.5462	3.5823
C2	1.1801		1.4678	2.4598	2.4598	2.0716	3.4028	2.7126	2.7393	3.4028	2.7126	2.7393
C3	2.6478	1.4678		1.5309	1.5309	1.0969	2.1598	2.1794	2.1685	2.1598	2.1794	2.1685
C4	3.4839	2.4598	1.5309		2.5366	2.1509	1.0933	1.0922	1.0929	2.7708	3.4906	2.7898
C5	3.4839	2.4598	1.5309	2.5366		2.1509	2.7708	3.4906	2.7898	1.0933	1.0922	1.0929
H6	3.1509	2.0716	1.0969	2.1509	2.1509		2.4837	2.4958	3.0630	2.4837	2.4958	3.0630
H7	4.4994	3.4028	2.1598	1.0933	2.7708	2.4837		1.7746	1.7740	2.5555	3.7712	3.1280
H8	3.5462	2.7126	2.1794	1.0922	3.4906	2.4958	1.7746		1.7725	3.7712	4.3331	3.7942
H9	3.5823	2.7393	2.1685	1.0929	2.7898	3.0630	1.7740	1.7725		3.1280	3.7942	2.5973
H10	4.4994	3.4028	2.1598	2.7708	1.0933	2.4837	2.5555	3.7712	3.1280		1.7746	1.7740
H11	3.5462	2.7126	2.1794	3.4906	1.0922	2.4958	3.7712	4.3331	3.7942	1.7746		1.7725
H12	3.5823	2.7393	2.1685	2.7898	1.0929	3.0630	3.1280	3.7942	2.5973	1.7740	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.286	C2	C3	C4	110.181
C2	C3	C5	110.181	C2	C3	H6	106.264
C3	C4	H7	109.616	C3	C4	H8	111.269
C3	C4	H9	110.832	C3	C5	H10	109.616
C3	C5	H11	111.269	C3	C5	H12	110.832
C4	C3	C5	112.355	C4	C3	H6	108.827
C5	C3	H6	108.827	H7	C4	H8	108.376
H7	C4	H9	108.352	H8	C4	H9	108.311
H10	C5	H11	108.376	H10	C5	H12	108.352
H11	C5	H12	108.311

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

using model chemistry: G3

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: G3

States and conformations

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