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	hartrees
Energy at 0K	-210.417446
Energy at 298.15K	-210.424657
HF Energy	-209.897851
Nuclear repulsion energy	156.798143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2986	28.86
2	A'	3108	2982	48.09
3	A'	3027	2905	15.69
4	A'	3011	2889	8.08
5	A'	2276	2184	0.20
6	A'	1560	1497	11.12
7	A'	1555	1492	7.93
8	A'	1484	1423	3.83
9	A'	1395	1338	4.38
10	A'	1234	1184	3.00
11	A'	1167	1120	6.39
12	A'	940	902	0.14
13	A'	764	733	1.00
14	A'	540	518	1.18
15	A'	362	347	0.23
16	A'	280	269	0.55
17	A'	205	197	1.96
18	A"	3109	2983	18.02
19	A"	3103	2977	0.22
20	A"	3025	2903	19.05
21	A"	1546	1483	2.10
22	A"	1544	1481	2.04
23	A"	1465	1406	5.51
24	A"	1377	1321	0.36
25	A"	1154	1107	3.25
26	A"	999	959	0.03
27	A"	971	931	1.81
28	A"	546	524	0.52
29	A"	231	221	0.02
30	A"	175	168	3.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.220	0.000
C2	0.027	-1.102	0.000
C3	-0.442	0.313	0.000
C4	0.027	1.049	1.288
C5	0.027	1.049	-1.288
H6	-1.547	0.285	0.000
H7	-0.369	2.077	1.290
H8	-0.332	0.532	2.192
H9	1.127	1.096	1.326
H10	-0.369	2.077	-1.290
H11	-0.332	0.532	-2.192
H12	1.127	1.096	-1.326

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1817	2.6724	3.5345	3.5345	3.1795	4.5540	3.5963	3.6430	4.5540	3.5963	3.6430
C2	1.1817		1.4907	2.5074	2.5074	2.0984	3.4540	2.7581	2.7933	3.4540	2.7581	2.7933
C3	2.6724	1.4907		1.5558	1.5558	1.1059	2.1867	2.2059	2.1981	2.1867	2.2059	2.1981
C4	3.5345	2.5074	1.5558		2.5767	2.1724	1.1020	1.1011	1.1020	2.8038	3.5369	2.8366
C5	3.5345	2.5074	1.5558	2.5767		2.1724	2.8038	3.5369	2.8366	1.1020	1.1011	1.1020
H6	3.1795	2.0984	1.1059	2.1724	2.1724		2.5022	2.5185	3.0930	2.5022	2.5185	3.0930
H7	4.5540	3.4540	2.1867	1.1020	2.8038	2.5022		1.7894	1.7896	2.5797	3.8095	3.1689
H8	3.5963	2.7581	2.2059	1.1011	3.5369	2.5185	1.7894		1.7885	3.8095	4.3845	3.8501
H9	3.6430	2.7933	2.1981	1.1020	2.8366	3.0930	1.7896	1.7885		3.1689	3.8501	2.6513
H10	4.5540	3.4540	2.1867	2.8038	1.1020	2.5022	2.5797	3.8095	3.1689		1.7894	1.7896
H11	3.5963	2.7581	2.2059	3.5369	1.1011	2.5185	3.8095	4.3845	3.8501	1.7894		1.7885
H12	3.6430	2.7933	2.1981	2.8366	1.1020	3.0930	3.1689	3.8501	2.6513	1.7896	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.378	C2	C3	C4	110.763
C2	C3	C5	110.763	C2	C3	H6	106.885
C3	C4	H7	109.533	C3	C4	H8	111.091
C3	C4	H9	110.426	C3	C5	H10	109.533
C3	C5	H11	111.091	C3	C5	H12	110.426
C4	C3	C5	111.804	C4	C3	H6	108.216
C5	C3	H6	108.216	H7	C4	H8	108.625
H7	C4	H9	108.570	H8	C4	H9	108.537
H10	C5	H11	108.625	H10	C5	H12	108.570
H11	C5	H12	108.537

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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