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	hartrees
Energy at 0K	-209.342549
Energy at 298.15K	-209.349985
HF Energy	-208.828675
Nuclear repulsion energy	157.503193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3036	26.36
2	A'	3117	3031	30.07
3	A'	3055	2971	3.12
4	A'	3046	2962	10.79
5	A'	2315	2251	0.17
6	A'	1587	1543	12.08
7	A'	1582	1538	7.07
8	A'	1490	1449	4.90
9	A'	1408	1369	2.27
10	A'	1233	1199	3.56
11	A'	1183	1150	7.91
12	A'	925	900	0.23
13	A'	763	742	0.54
14	A'	575	559	1.47
15	A'	369	359	0.20
16	A'	302	293	0.83
17	A'	238	232	1.01
18	A"	3119	3032	12.48
19	A"	3113	3026	1.54
20	A"	3044	2959	13.66
21	A"	1571	1528	3.80
22	A"	1570	1526	0.11
23	A"	1472	1431	6.41
24	A"	1375	1337	0.11
25	A"	1146	1114	3.21
26	A"	998	970	1.20
27	A"	975	948	1.59
28	A"	600	583	0.36
29	A"	243	237	0.03
30	A"	212	207	2.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.152	-2.233	0.000
C2	-0.104	-1.091	0.000
C3	-0.418	0.357	0.000
C4	0.152	1.032	1.284
C5	0.152	1.032	-1.284
H6	-1.514	0.462	0.000
H7	-0.112	2.098	1.283
H8	-0.259	0.563	2.187
H9	1.246	0.937	1.299
H10	-0.112	2.098	-1.283
H11	-0.259	0.563	-2.187
H12	1.246	0.937	-1.299

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1709	2.6526	3.5084	3.5084	3.1691	4.5249	3.5741	3.5968	4.5249	3.5741	3.5968
C2	1.1709		1.4817	2.4940	2.4940	2.0975	3.4372	2.7467	2.7614	3.4372	2.7467	2.7614
C3	2.6526	1.4817		1.5584	1.5584	1.1009	2.1837	2.2028	2.1896	2.1837	2.2028	2.1896
C4	3.5084	2.4940	1.5584		2.5677	2.1792	1.0986	1.0977	1.0981	2.7917	3.5267	2.8067
C5	3.5084	2.4940	1.5584	2.5677		2.1792	2.7917	3.5267	2.8067	1.0986	1.0977	1.0981
H6	3.1691	2.0975	1.1009	2.1792	2.1792		2.5068	2.5238	3.0874	2.5068	2.5238	3.0874
H7	4.5249	3.4372	2.1837	1.0986	2.7917	2.5068		1.7875	1.7872	2.5653	3.7970	3.1400
H8	3.5741	2.7467	2.2028	1.0977	3.5267	2.5238	1.7875		1.7873	3.7970	4.3747	3.8159
H9	3.5968	2.7614	2.1896	1.0981	2.8067	3.0874	1.7872	1.7873		3.1400	3.8159	2.5983
H10	4.5249	3.4372	2.1837	2.7917	1.0986	2.5068	2.5653	3.7970	3.1400		1.7875	1.7872
H11	3.5741	2.7467	2.2028	3.5267	1.0977	2.5238	3.7970	4.3747	3.8159	1.7875		1.7873
H12	3.5968	2.7614	2.1896	2.8067	1.0981	3.0874	3.1400	3.8159	2.5983	1.7872	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.554	C2	C3	C4	110.214
C2	C3	C5	110.214	C2	C3	H6	107.704
C3	C4	H7	109.324	C3	C4	H8	110.866
C3	C4	H9	109.808	C3	C5	H10	109.324
C3	C5	H11	110.866	C3	C5	H12	109.808
C4	C3	C5	110.939	C4	C3	H6	108.844
C5	C3	H6	108.844	H7	C4	H8	108.951
H7	C4	H9	108.889	H8	C4	H9	108.968
H10	C5	H11	108.951	H10	C5	H12	108.889
H11	C5	H12	108.968

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

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

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