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	hartrees
Energy at 0K	-210.771139
Energy at 298.15K	-210.778456
HF Energy	-210.006028
Nuclear repulsion energy	158.649112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3019	24.50
2	A'	3201	3014	42.55
3	A'	3119	2936	7.45
4	A'	3114	2932	13.82
5	A'	2342	2204	0.93
6	A'	1567	1475	7.38
7	A'	1559	1468	5.21
8	A'	1481	1394	1.97
9	A'	1399	1317	6.90
10	A'	1236	1164	1.81
11	A'	1161	1093	3.69
12	A'	962	905	0.20
13	A'	786	740	1.10
14	A'	551	518	0.84
15	A'	361	340	0.25
16	A'	295	278	0.84
17	A'	223	210	2.56
18	A"	3205	3017	15.40
19	A"	3197	3009	0.10
20	A"	3112	2929	17.21
21	A"	1549	1458	2.23
22	A"	1547	1456	0.37
23	A"	1460	1375	1.80
24	A"	1382	1301	0.58
25	A"	1174	1106	1.69
26	A"	1007	948	0.24
27	A"	966	909	1.17
28	A"	565	532	0.03
29	A"	239	225	0.01
30	A"	187	176	4.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.193	0.000
C2	0.027	-1.088	0.000
C3	-0.442	0.316	0.000
C4	0.027	1.033	1.273
C5	0.027	1.033	-1.273
H6	-1.535	0.277	0.000
H7	-0.360	2.053	1.282
H8	-0.326	0.520	2.167
H9	1.116	1.077	1.307
H10	-0.360	2.053	-1.282
H11	-0.326	0.520	-2.167
H12	1.116	1.077	-1.307

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1682	2.6479	3.4889	3.4889	3.1410	4.5006	3.5484	3.5920	4.5006	3.5484	3.5920
C2	1.1682		1.4796	2.4738	2.4738	2.0738	3.4141	2.7214	2.7531	3.4141	2.7214	2.7531
C3	2.6479	1.4796		1.5345	1.5345	1.0937	2.1603	2.1798	2.1709	2.1603	2.1798	2.1709
C4	3.4889	2.4738	1.5345		2.5460	2.1518	1.0905	1.0895	1.0905	2.7778	3.4959	2.8006
C5	3.4889	2.4738	1.5345	2.5460		2.1518	2.7778	3.4959	2.8006	1.0905	1.0895	1.0905
H6	3.1410	2.0738	1.0937	2.1518	2.1518		2.4851	2.4934	3.0615	2.4851	2.4934	3.0615
H7	4.5006	3.4141	2.1603	1.0905	2.7778	2.4851		1.7703	1.7697	2.5636	3.7743	3.1356
H8	3.5484	2.7214	2.1798	1.0895	3.4959	2.4934	1.7703		1.7685	3.7743	4.3342	3.8021
H9	3.5920	2.7531	2.1709	1.0905	2.8006	3.0615	1.7697	1.7685		3.1356	3.8021	2.6137
H10	4.5006	3.4141	2.1603	2.7778	1.0905	2.4851	2.5636	3.7743	3.1356		1.7703	1.7697
H11	3.5484	2.7214	2.1798	3.4959	1.0895	2.4934	3.7743	4.3342	3.8021	1.7703		1.7685
H12	3.5920	2.7531	2.1709	2.8006	1.0905	3.0615	3.1356	3.8021	2.6137	1.7697	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.518	C2	C3	C4	110.301
C2	C3	C5	110.301	C2	C3	H6	106.423
C3	C4	H7	109.608	C3	C4	H8	111.213
C3	C4	H9	110.442	C3	C5	H10	109.608
C3	C5	H11	111.213	C3	C5	H12	110.442
C4	C3	C5	112.109	C4	C3	H6	108.759
C5	C3	H6	108.759	H7	C4	H8	108.602
H7	C4	H9	108.470	H8	C4	H9	108.439
H10	C5	H11	108.602	H10	C5	H12	108.470
H11	C5	H12	108.439

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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