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	hartrees
Energy at 0K	-210.591505
Energy at 298.15K	-210.598944
HF Energy	-209.997173
Nuclear repulsion energy	159.490307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3011	22.12
2	A'	3255	3007	37.22
3	A'	3177	2935	5.00
4	A'	3172	2930	13.43
5	A'	2488	2299	5.66
6	A'	1603	1481	10.86
7	A'	1595	1473	7.08
8	A'	1524	1407	4.07
9	A'	1441	1331	7.14
10	A'	1269	1172	2.78
11	A'	1196	1105	6.14
12	A'	988	913	0.31
13	A'	811	749	1.57
14	A'	580	536	1.40
15	A'	372	344	0.30
16	A'	304	281	1.23
17	A'	233	215	2.65
18	A"	3258	3010	13.57
19	A"	3250	3002	0.26
20	A"	3169	2927	15.84
21	A"	1584	1463	3.72
22	A"	1582	1461	0.13
23	A"	1503	1388	4.48
24	A"	1419	1311	0.15
25	A"	1207	1115	1.59
26	A"	1033	954	0.42
27	A"	993	917	1.88
28	A"	599	553	0.00
29	A"	242	224	0.02
30	A"	197	182	5.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.402	-2.173	0.000
C2	0.027	-1.084	0.000
C3	-0.440	0.312	0.000
C4	0.027	1.026	1.270
C5	0.027	1.026	-1.270
H6	-1.530	0.273	0.000
H7	-0.360	2.043	1.282
H8	-0.323	0.513	2.162
H9	1.114	1.072	1.305
H10	-0.360	2.043	-1.282
H11	-0.323	0.513	-2.162
H12	1.114	1.072	-1.305

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1514	2.6242	3.4620	3.4620	3.1169	4.4721	3.5237	3.5691	4.4721	3.5237	3.5691
C2	1.1514		1.4728	2.4628	2.4628	2.0656	3.4020	2.7111	2.7447	3.4020	2.7111	2.7447
C3	2.6242	1.4728		1.5296	1.5296	1.0909	2.1551	2.1749	2.1670	2.1551	2.1749	2.1670
C4	3.4620	2.4628	1.5296		2.5393	2.1461	1.0887	1.0877	1.0885	2.7737	3.4878	2.7950
C5	3.4620	2.4628	1.5296	2.5393		2.1461	2.7737	3.4878	2.7950	1.0887	1.0877	1.0885
H6	3.1169	2.0656	1.0909	2.1461	2.1461		2.4792	2.4882	3.0554	2.4792	2.4882	3.0554
H7	4.4721	3.4020	2.1551	1.0887	2.7737	2.4792		1.7661	1.7659	2.5630	3.7688	3.1317
H8	3.5237	2.7111	2.1749	1.0877	3.4878	2.4882	1.7661		1.7646	3.7688	4.3249	3.7949
H9	3.5691	2.7447	2.1670	1.0885	2.7950	3.0554	1.7659	1.7646		3.1317	3.7949	2.6099
H10	4.4721	3.4020	2.1551	2.7737	1.0887	2.4792	2.5630	3.7688	3.1317		1.7661	1.7659
H11	3.5237	2.7111	2.1749	3.4878	1.0877	2.4882	3.7688	4.3249	3.7949	1.7661		1.7646
H12	3.5691	2.7447	2.1670	2.7950	1.0885	3.0554	3.1317	3.7949	2.6099	1.7659	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.493	C2	C3	C4	110.207
C2	C3	C5	110.207	C2	C3	H6	106.409
C3	C4	H7	109.644	C3	C4	H8	111.275
C3	C4	H9	110.597	C3	C5	H10	109.644
C3	C5	H11	111.275	C3	C5	H12	110.597
C4	C3	C5	112.206	C4	C3	H6	108.811
C5	C3	H6	108.811	H7	C4	H8	108.484
H7	C4	H9	108.406	H8	C4	H9	108.359
H10	C5	H11	108.484	H10	C5	H12	108.406
H11	C5	H12	108.359

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

using model chemistry: CID/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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: CID/6-31G*

States and conformations

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