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	hartrees
Energy at 0K	-210.751867
Energy at 298.15K	-210.759201
HF Energy	-210.003788
Nuclear repulsion energy	158.961068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3031	17.29
2	A'	3239	3026	30.53
3	A'	3142	2936	7.48
4	A'	3137	2931	10.32
5	A'	2215	2070	0.42
6	A'	1571	1468	8.91
7	A'	1562	1460	6.17
8	A'	1476	1379	2.58
9	A'	1394	1302	5.72
10	A'	1237	1156	1.73
11	A'	1160	1084	3.66
12	A'	970	906	0.73
13	A'	795	743	0.46
14	A'	551	515	0.89
15	A'	362	339	0.19
16	A'	300	281	0.58
17	A'	223	208	2.47
18	A"	3243	3030	11.20
19	A"	3236	3023	0.23
20	A"	3136	2930	13.75
21	A"	1551	1449	2.61
22	A"	1549	1447	0.58
23	A"	1454	1359	2.77
24	A"	1374	1284	0.44
25	A"	1177	1100	1.71
26	A"	1010	943	0.32
27	A"	967	903	1.69
28	A"	565	528	0.06
29	A"	244	228	0.01
30	A"	185	173	4.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.414	-2.192	0.000
C2	0.025	-1.078	0.000
C3	-0.443	0.313	0.000
C4	0.025	1.031	1.267
C5	0.025	1.031	-1.267
H6	-1.535	0.278	0.000
H7	-0.361	2.048	1.275
H8	-0.325	0.520	2.161
H9	1.111	1.073	1.297
H10	-0.361	2.048	-1.275
H11	-0.325	0.520	-2.161
H12	1.111	1.073	-1.297

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1800	2.6473	3.4843	3.4843	3.1455	4.4946	3.5448	3.5816	4.4946	3.5448	3.5816
C2	1.1800		1.4674	2.4597	2.4597	2.0662	3.3977	2.7097	2.7367	3.3977	2.7097	2.7367
C3	2.6473	1.4674		1.5295	1.5295	1.0921	2.1546	2.1737	2.1628	2.1546	2.1737	2.1628
C4	3.4843	2.4597	1.5295		2.5340	2.1458	1.0881	1.0870	1.0879	2.7649	3.4830	2.7855
C5	3.4843	2.4597	1.5295	2.5340		2.1458	2.7649	3.4830	2.7855	1.0881	1.0870	1.0879
H6	3.1455	2.0662	1.0921	2.1458	2.1458		2.4776	2.4881	3.0526	2.4776	2.4881	3.0526
H7	4.4946	3.3977	2.1546	1.0881	2.7649	2.4776		1.7668	1.7660	2.5497	3.7602	3.1200
H8	3.5448	2.7097	2.1737	1.0870	3.4830	2.4881	1.7668		1.7646	3.7602	4.3212	3.7850
H9	3.5816	2.7367	2.1628	1.0879	2.7855	3.0526	1.7660	1.7646		3.1200	3.7850	2.5949
H10	4.4946	3.3977	2.1546	2.7649	1.0881	2.4776	2.5497	3.7602	3.1200		1.7668	1.7660
H11	3.5448	2.7097	2.1737	3.4830	1.0870	2.4881	3.7602	4.3212	3.7850	1.7668		1.7646
H12	3.5816	2.7367	2.1628	2.7855	1.0879	3.0526	3.1200	3.7850	2.5949	1.7660	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.354	C2	C3	C4	110.307
C2	C3	C5	110.307	C2	C3	H6	106.740
C3	C4	H7	109.651	C3	C4	H8	111.231
C3	C4	H9	110.307	C3	C5	H10	109.651
C3	C5	H11	111.231	C3	C5	H12	110.307
C4	C3	C5	111.870	C4	C3	H6	108.727
C5	C3	H6	108.727	H7	C4	H8	108.641
H7	C4	H9	108.498	H8	C4	H9	108.449
H10	C5	H11	108.641	H10	C5	H12	108.498
H11	C5	H12	108.449

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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