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	hartrees
Energy at 0K	-210.841595
Energy at 298.15K	-210.848925
HF Energy	-210.065173
Nuclear repulsion energy	159.513734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2980	22.15
2	A'	3181	2975	41.44
3	A'	3119	2917	3.88
4	A'	3098	2897	14.25
5	A'	2444	2286	3.89
6	A'	1539	1439	10.94
7	A'	1534	1435	5.30
8	A'	1467	1372	3.26
9	A'	1387	1297	6.97
10	A'	1228	1149	1.65
11	A'	1153	1078	3.84
12	A'	960	898	0.09
13	A'	790	739	1.11
14	A'	557	521	0.62
15	A'	360	337	0.26
16	A'	295	276	0.79
17	A'	223	209	2.33
18	A"	3185	2979	15.01
19	A"	3176	2970	0.30
20	A"	3096	2895	15.51
21	A"	1521	1423	3.01
22	A"	1516	1418	0.35
23	A"	1444	1351	2.94
24	A"	1366	1278	0.30
25	A"	1166	1091	2.76
26	A"	1000	935	0.17
27	A"	964	902	0.89
28	A"	578	541	0.16
29	A"	226	211	0.03
30	A"	187	175	4.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.415	-2.165	0.000
C2	0.025	-1.084	0.000
C3	-0.446	0.309	0.000
C4	0.025	1.025	1.270
C5	0.025	1.025	-1.270
H6	-1.537	0.268	0.000
H7	-0.355	2.046	1.275
H8	-0.330	0.516	2.165
H9	1.114	1.060	1.305
H10	-0.355	2.046	-1.275
H11	-0.330	0.516	-2.165
H12	1.114	1.060	-1.305

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1490	2.6194	3.4559	3.4559	3.1189	4.4672	3.5258	3.5488	4.4672	3.5258	3.5488
C2	1.1490		1.4705	2.4623	2.4623	2.0656	3.4018	2.7156	2.7362	3.4018	2.7156	2.7362
C3	2.6194	1.4705		1.5326	1.5326	1.0914	2.1574	2.1779	2.1681	2.1574	2.1779	2.1681
C4	3.4559	2.4623	1.5326		2.5408	2.1509	1.0898	1.0887	1.0901	2.7692	3.4909	2.7961
C5	3.4559	2.4623	1.5326	2.5408		2.1509	2.7692	3.4909	2.7961	1.0898	1.0887	1.0901
H6	3.1189	2.0656	1.0914	2.1509	2.1509		2.4873	2.4908	3.0589	2.4873	2.4908	3.0589
H7	4.4672	3.4018	2.1574	1.0898	2.7692	2.4873		1.7702	1.7696	2.5507	3.7654	3.1285
H8	3.5258	2.7156	2.1779	1.0887	3.4909	2.4908	1.7702		1.7668	3.7654	4.3298	3.7974
H9	3.5488	2.7362	2.1681	1.0901	2.7961	3.0589	1.7696	1.7668		3.1285	3.7974	2.6095
H10	4.4672	3.4018	2.1574	2.7692	1.0898	2.4873	2.5507	3.7654	3.1285		1.7702	1.7696
H11	3.5258	2.7156	2.1779	3.4909	1.0887	2.4908	3.7654	4.3298	3.7974	1.7702		1.7668
H12	3.5488	2.7362	2.1681	2.7961	1.0901	3.0589	3.1285	3.7974	2.6095	1.7696	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.848	C2	C3	C4	110.138
C2	C3	C5	110.138	C2	C3	H6	106.529
C3	C4	H7	109.549	C3	C4	H8	111.241
C3	C4	H9	110.381	C3	C5	H10	109.549
C3	C5	H11	111.241	C3	C5	H12	110.381
C4	C3	C5	111.972	C4	C3	H6	108.949
C5	C3	H6	108.949	H7	C4	H8	108.694
H7	C4	H9	108.545	H8	C4	H9	108.369
H10	C5	H11	108.694	H10	C5	H12	108.545
H11	C5	H12	108.369

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

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

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