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	hartrees
Energy at 0K	-211.220094
Energy at 298.15K	-211.227392
HF Energy	-210.954977
Nuclear repulsion energy	158.978308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3153	28.19
2	A'	3147	3147	44.15
3	A'	3071	3071	18.73
4	A'	3068	3068	4.39
5	A'	2287	2287	2.06
6	A'	1545	1545	14.06
7	A'	1536	1536	8.83
8	A'	1454	1454	4.56
9	A'	1377	1377	5.36
10	A'	1214	1214	3.08
11	A'	1147	1147	4.95
12	A'	943	943	0.48
13	A'	779	779	0.72
14	A'	555	555	1.11
15	A'	359	359	0.19
16	A'	291	291	0.79
17	A'	224	224	1.98
18	A"	3151	3151	16.18
19	A"	3142	3142	0.44
20	A"	3068	3068	18.84
21	A"	1523	1523	4.96
22	A"	1522	1522	0.00
23	A"	1433	1433	5.73
24	A"	1349	1349	0.29
25	A"	1148	1148	2.40
26	A"	989	989	0.14
27	A"	955	955	1.96
28	A"	576	576	0.06
29	A"	232	232	0.01
30	A"	189	189	4.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.180	0.000
C2	0.026	-1.083	0.000
C3	-0.440	0.309	0.000
C4	0.026	1.029	1.274
C5	0.026	1.029	-1.274
H6	-1.534	0.272	0.000
H7	-0.363	2.049	1.286
H8	-0.325	0.517	2.171
H9	1.116	1.078	1.314
H10	-0.363	2.049	-1.286
H11	-0.325	0.517	-2.171
H12	1.116	1.078	-1.314

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1607	2.6291	3.4737	3.4737	3.1267	4.4863	3.5387	3.5839	4.4863	3.5387	3.5839
C2	1.1607		1.4685	2.4669	2.4669	2.0667	3.4079	2.7198	2.7538	3.4079	2.7198	2.7538
C3	2.6291	1.4685		1.5358	1.5358	1.0950	2.1643	2.1838	2.1761	2.1643	2.1838	2.1761
C4	3.4737	2.4669	1.5358		2.5486	2.1520	1.0915	1.0903	1.0912	2.7831	3.5006	2.8084
C5	3.4737	2.4669	1.5358	2.5486		2.1520	2.7831	3.5006	2.8084	1.0915	1.0903	1.0912
H6	3.1267	2.0667	1.0950	2.1520	2.1520		2.4860	2.4971	3.0652	2.4860	2.4971	3.0652
H7	4.4863	3.4079	2.1643	1.0915	2.7831	2.4860		1.7691	1.7691	2.5717	3.7809	3.1443
H8	3.5387	2.7198	2.1838	1.0903	3.5006	2.4971	1.7691		1.7673	3.7809	4.3417	3.8119
H9	3.5839	2.7538	2.1761	1.0912	2.8084	3.0652	1.7691	1.7673		3.1443	3.8119	2.6274
H10	4.4863	3.4079	2.1643	2.7831	1.0915	2.4860	2.5717	3.7809	3.1443		1.7691	1.7691
H11	3.5387	2.7198	2.1838	3.5006	1.0903	2.4971	3.7809	4.3417	3.8119	1.7691		1.7673
H12	3.5839	2.7538	2.1761	2.8084	1.0912	3.0652	3.1443	3.8119	2.6274	1.7691	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.400	C2	C3	C4	110.374
C2	C3	C5	110.374	C2	C3	H6	106.546
C3	C4	H7	109.771	C3	C4	H8	111.393
C3	C4	H9	110.717	C3	C5	H10	109.771
C3	C5	H11	111.393	C3	C5	H12	110.717
C4	C3	C5	112.140	C4	C3	H6	108.607
C5	C3	H6	108.607	H7	C4	H8	108.360
H7	C4	H9	108.294	H8	C4	H9	108.216
H10	C5	H11	108.360	H10	C5	H12	108.294
H11	C5	H12	108.216

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

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