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	hartrees
Energy at 0K	-210.934812
Energy at 298.15K	-210.942069
HF Energy	-210.066966
Nuclear repulsion energy	159.341082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3020	13.54
2	A'	3175	3015	25.27
3	A'	3098	2941	3.43
4	A'	3080	2925	11.64
5	A'	2193	2082	0.01
6	A'	1526	1449	10.31
7	A'	1517	1441	8.02
8	A'	1425	1353	3.73
9	A'	1358	1290	4.92
10	A'	1205	1144	2.08
11	A'	1134	1077	3.71
12	A'	951	903	0.76
13	A'	784	745	0.35
14	A'	541	514	0.69
15	A'	351	333	0.18
16	A'	289	274	0.49
17	A'	217	206	2.26
18	A"	3180	3019	9.56
19	A"	3172	3011	0.09
20	A"	3081	2925	12.82
21	A"	1505	1429	3.37
22	A"	1503	1427	0.42
23	A"	1405	1334	4.19
24	A"	1331	1264	0.30
25	A"	1151	1092	2.33
26	A"	986	937	0.28
27	A"	942	895	1.66
28	A"	560	531	0.05
29	A"	229	217	0.01
30	A"	181	172	4.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.150	-2.212	0.000
C2	-0.110	-1.070	0.000
C3	-0.409	0.363	0.000
C4	0.150	1.015	1.265
C5	0.150	1.015	-1.265
H6	-1.496	0.460	0.000
H7	-0.103	2.073	1.273
H8	-0.255	0.552	2.162
H9	1.235	0.919	1.289
H10	-0.103	2.073	-1.273
H11	-0.255	0.552	-2.162
H12	1.235	0.919	-1.289

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1712	2.6351	3.4661	3.4661	3.1386	4.4778	3.5322	3.5556	4.4778	3.5322	3.5556
C2	1.1712		1.4640	2.4528	2.4528	2.0644	3.3918	2.7065	2.7256	3.3918	2.7065	2.7256
C3	2.6351	1.4640		1.5293	1.5293	1.0913	2.1543	2.1755	2.1619	2.1543	2.1755	2.1619
C4	3.4661	2.4528	1.5293		2.5303	2.1494	1.0886	1.0875	1.0887	2.7620	3.4817	2.7766
C5	3.4661	2.4528	1.5293	2.5303		2.1494	2.7620	3.4817	2.7766	1.0886	1.0875	1.0887
H6	3.1386	2.0644	1.0913	2.1494	2.1494		2.4830	2.4945	3.0546	2.4830	2.4945	3.0546
H7	4.4778	3.3918	2.1543	1.0886	2.7620	2.4830		1.7685	1.7671	2.5467	3.7601	3.1127
H8	3.5322	2.7065	2.1755	1.0875	3.4817	2.4945	1.7685		1.7650	3.7601	4.3236	3.7767
H9	3.5556	2.7256	2.1619	1.0887	2.7766	3.0546	1.7671	1.7650		3.1127	3.7767	2.5785
H10	4.4778	3.3918	2.1543	2.7620	1.0886	2.4830	2.5467	3.7601	3.1127		1.7685	1.7671
H11	3.5322	2.7065	2.1755	3.4817	1.0875	2.4945	3.7601	4.3236	3.7767	1.7685		1.7650
H12	3.5556	2.7256	2.1619	2.7766	1.0887	3.0546	3.1127	3.7767	2.5785	1.7671	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.913	C2	C3	C4	110.037
C2	C3	C5	110.037	C2	C3	H6	106.876
C3	C4	H7	109.605	C3	C4	H8	111.358
C3	C4	H9	110.197	C3	C5	H10	109.605
C3	C5	H11	111.358	C3	C5	H12	110.197
C4	C3	C5	111.638	C4	C3	H6	109.062
C5	C3	H6	109.062	H7	C4	H8	108.721
H7	C4	H9	108.504	H8	C4	H9	108.392
H10	C5	H11	108.721	H10	C5	H12	108.504
H11	C5	H12	108.392

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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