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	hartrees
Energy at 0K	-210.838429
Energy at 298.15K	-210.845713
HF Energy	-210.016906
Nuclear repulsion energy	159.076329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3036	9.92
2	A'	3209	3031	18.13
3	A'	3119	2946	3.59
4	A'	3110	2937	8.04
5	A'	2209	2086	0.05
6	A'	1538	1453	9.52
7	A'	1528	1444	7.05
8	A'	1440	1360	3.26
9	A'	1365	1289	6.03
10	A'	1211	1144	2.39
11	A'	1138	1075	4.61
12	A'	956	903	1.12
13	A'	789	745	0.44
14	A'	546	516	1.04
15	A'	353	333	0.21
16	A'	295	278	0.65
17	A'	222	210	2.59
18	A"	3213	3034	6.64
19	A"	3206	3028	0.09
20	A"	3110	2937	9.64
21	A"	1517	1432	2.95
22	A"	1514	1430	0.58
23	A"	1419	1340	3.90
24	A"	1339	1265	0.39
25	A"	1157	1093	1.81
26	A"	992	937	0.46
27	A"	946	893	2.19
28	A"	563	532	0.00
29	A"	236	223	0.01
30	A"	185	174	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.150	-2.215	0.000
C2	-0.107	-1.070	0.000
C3	-0.410	0.362	0.000
C4	0.150	1.016	1.268
C5	0.150	1.016	-1.268
H6	-1.500	0.460	0.000
H7	-0.105	2.077	1.277
H8	-0.257	0.552	2.166
H9	1.237	0.922	1.295
H10	-0.105	2.077	-1.277
H11	-0.257	0.552	-2.166
H12	1.237	0.922	-1.295

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1740	2.6375	3.4708	3.4708	3.1432	4.4851	3.5372	3.5630	4.4851	3.5372	3.5630
C2	1.1740		1.4635	2.4541	2.4541	2.0689	3.3956	2.7096	2.7287	3.3956	2.7096	2.7287
C3	2.6375	1.4635		1.5324	1.5324	1.0943	2.1596	2.1796	2.1680	2.1596	2.1796	2.1680
C4	3.4708	2.4541	1.5324		2.5355	2.1538	1.0910	1.0900	1.0910	2.7689	3.4889	2.7848
C5	3.4708	2.4541	1.5324	2.5355		2.1538	2.7689	3.4889	2.7848	1.0910	1.0900	1.0910
H6	3.1432	2.0689	1.0943	2.1538	2.1538		2.4882	2.4989	3.0624	2.4882	2.4989	3.0624
H7	4.4851	3.3956	2.1596	1.0910	2.7689	2.4882		1.7718	1.7704	2.5544	3.7689	3.1221
H8	3.5372	2.7096	2.1796	1.0900	3.4889	2.4989	1.7718		1.7685	3.7689	4.3320	3.7873
H9	3.5630	2.7287	2.1680	1.0910	2.7848	3.0624	1.7704	1.7685		3.1221	3.7873	2.5891
H10	4.4851	3.3956	2.1596	2.7689	1.0910	2.4882	2.5544	3.7689	3.1221		1.7718	1.7704
H11	3.5372	2.7096	2.1796	3.4889	1.0900	2.4989	3.7689	4.3320	3.7873	1.7718		1.7685
H12	3.5630	2.7287	2.1680	2.7848	1.0910	3.0624	3.1221	3.7873	2.5891	1.7704	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.298	C2	C3	C4	109.976
C2	C3	C5	109.976	C2	C3	H6	107.079
C3	C4	H7	109.663	C3	C4	H8	111.315
C3	C4	H9	110.331	C3	C5	H10	109.663
C3	C5	H11	111.315	C3	C5	H12	110.331
C4	C3	C5	111.648	C4	C3	H6	109.021
C5	C3	H6	109.021	H7	C4	H8	108.654
H7	C4	H9	108.452	H8	C4	H9	108.357
H10	C5	H11	108.654	H10	C5	H12	108.452
H11	C5	H12	108.357

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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