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	hartrees
Energy at 0K	-210.390146
Energy at 298.15K	-210.397313
HF Energy	-209.913863
Nuclear repulsion energy	155.453572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3025	44.45
2	A'	3136	3021	58.74
3	A'	3066	2953	8.97
4	A'	3027	2915	21.03
5	A'	2039	1964	2.13
6	A'	1546	1489	15.93
7	A'	1543	1486	9.93
8	A'	1467	1413	5.94
9	A'	1383	1332	4.45
10	A'	1223	1178	4.08
11	A'	1156	1113	8.29
12	A'	931	897	0.27
13	A'	754	726	0.58
14	A'	536	516	1.81
15	A'	356	342	0.25
16	A'	279	269	0.29
17	A'	214	206	1.21
18	A"	3137	3021	20.90
19	A"	3132	3016	1.13
20	A"	3027	2915	28.88
21	A"	1531	1475	5.46
22	A"	1530	1473	0.27
23	A"	1449	1396	7.70
24	A"	1358	1308	0.24
25	A"	1146	1104	5.14
26	A"	991	954	0.00
27	A"	962	926	2.11
28	A"	545	525	1.20
29	A"	214	206	0.00
30	A"	181	174	2.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.425	-2.247	0.000
C2	0.025	-1.102	0.000
C3	-0.454	0.319	0.000
C4	0.025	1.057	1.296
C5	0.025	1.057	-1.296
H6	-1.561	0.284	0.000
H7	-0.372	2.088	1.300
H8	-0.330	0.538	2.203
H9	1.128	1.104	1.326
H10	-0.372	2.088	-1.300
H11	-0.330	0.538	-2.203
H12	1.128	1.104	-1.326

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.2137	2.7126	3.5721	3.5721	3.2175	4.5955	3.6304	3.6717	4.5955	3.6304	3.6717
C2	1.2137		1.4989	2.5179	2.5179	2.1060	3.4668	2.7686	2.7996	3.4668	2.7686	2.7996
C3	2.7126	1.4989		1.5669	1.5669	1.1069	2.1967	2.2170	2.2090	2.1967	2.2170	2.2090
C4	3.5721	2.5179	1.5669		2.5920	2.1893	1.1046	1.1037	1.1044	2.8208	3.5547	2.8450
C5	3.5721	2.5179	1.5669	2.5920		2.1893	2.8208	3.5547	2.8450	1.1046	1.1037	1.1044
H6	3.2175	2.1060	1.1069	2.1893	2.1893		2.5208	2.5357	3.1083	2.5208	2.5357	3.1083
H7	4.5955	3.4668	2.1967	1.1046	2.8208	2.5208		1.7943	1.7949	2.5991	3.8300	3.1804
H8	3.6304	2.7686	2.2170	1.1037	3.5547	2.5357	1.7943		1.7932	3.8300	4.4052	3.8600
H9	3.6717	2.7996	2.2090	1.1044	2.8450	3.1083	1.7949	1.7932		3.1804	3.8600	2.6523
H10	4.5955	3.4668	2.1967	2.8208	1.1046	2.5208	2.5991	3.8300	3.1804		1.7943	1.7949
H11	3.6304	2.7686	2.2170	3.5547	1.1037	2.5357	3.8300	4.4052	3.8600	1.7943		1.7932
H12	3.6717	2.7996	2.2090	2.8450	1.1044	3.1083	3.1804	3.8600	2.6523	1.7949	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.419	C2	C3	C4	110.404
C2	C3	C5	110.404	C2	C3	H6	106.872
C3	C4	H7	109.404	C3	C4	H8	111.036
C3	C4	H9	110.371	C3	C5	H10	109.404
C3	C5	H11	111.036	C3	C5	H12	110.371
C4	C3	C5	111.601	C4	C3	H6	108.707
C5	C3	H6	108.707	H7	C4	H8	108.688
H7	C4	H9	108.686	H8	C4	H9	108.604
H10	C5	H11	108.688	H10	C5	H12	108.686
H11	C5	H12	108.604

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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