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	hartrees
Energy at 0K	-209.342549
Energy at 298.15K	-209.349972
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	2987	26.36
2	A'	3117	2982	30.07
3	A'	3055	2922	3.12
4	A'	3046	2913	10.79
5	A'	2315	2214	0.17
6	A'	1587	1518	12.08
7	A'	1582	1513	7.07
8	A'	1490	1425	4.90
9	A'	1408	1347	2.27
10	A'	1233	1180	3.56
11	A'	1183	1131	7.91
12	A'	925	885	0.23
13	A'	763	730	0.54
14	A'	575	550	1.47
15	A'	369	353	0.20
16	A'	302	289	0.83
17	A'	238	228	1.01
18	A"	3119	2983	12.48
19	A"	3113	2977	1.54
20	A"	3044	2911	13.66
21	A"	1571	1503	3.80
22	A"	1570	1501	0.11
23	A"	1472	1408	6.41
24	A"	1375	1315	0.11
25	A"	1146	1096	3.21
26	A"	998	954	1.20
27	A"	975	933	1.59
28	A"	600	574	0.36
29	A"	243	233	0.03
30	A"	212	203	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-)