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	hartrees
Energy at 0K	-210.950121
Energy at 298.15K	-210.957371
HF Energy	-210.068804
Nuclear repulsion energy	159.297312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3025	12.96
2	A'	3168	3019	23.88
3	A'	3090	2945	3.06
4	A'	3074	2929	11.87
5	A'	2184	2081	0.14
6	A'	1529	1457	10.67
7	A'	1520	1448	7.89
8	A'	1428	1361	3.32
9	A'	1358	1294	5.60
10	A'	1206	1149	2.08
11	A'	1135	1081	3.70
12	A'	950	906	0.81
13	A'	784	747	0.38
14	A'	539	514	0.73
15	A'	352	335	0.20
16	A'	287	274	0.61
17	A'	215	205	2.54
18	A"	3173	3024	9.23
19	A"	3165	3016	0.14
20	A"	3075	2930	12.51
21	A"	1507	1436	3.01
22	A"	1506	1435	0.87
23	A"	1408	1342	4.18
24	A"	1331	1269	0.27
25	A"	1149	1095	2.31
26	A"	988	942	0.24
27	A"	944	899	1.64
28	A"	557	531	0.01
29	A"	228	218	0.01
30	A"	180	172	4.60

Atom	x (Å)	y (Å)	z (Å)
N1	0.151	-2.212	0.000
C2	-0.110	-1.070	0.000
C3	-0.409	0.363	0.000
C4	0.151	1.015	1.266
C5	0.151	1.015	-1.266
H6	-1.497	0.460	0.000
H7	-0.105	2.074	1.273
H8	-0.255	0.550	2.162
H9	1.236	0.920	1.289
H10	-0.105	2.074	-1.273
H11	-0.255	0.550	-2.162
H12	1.236	0.920	-1.289

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1716	2.6354	3.4666	3.4666	3.1391	4.4785	3.5316	3.5568	4.4785	3.5316	3.5568
C2	1.1716		1.4639	2.4531	2.4531	2.0647	3.3919	2.7060	2.7266	3.3919	2.7060	2.7266
C3	2.6354	1.4639		1.5298	1.5298	1.0922	2.1541	2.1759	2.1626	2.1541	2.1759	2.1626
C4	3.4666	2.4531	1.5298		2.5313	2.1506	1.0893	1.0883	1.0894	2.7626	3.4829	2.7770
C5	3.4666	2.4531	1.5298	2.5313		2.1506	2.7626	3.4829	2.7770	1.0893	1.0883	1.0894
H6	3.1391	2.0647	1.0922	2.1506	2.1506		2.4826	2.4953	3.0563	2.4826	2.4953	3.0563
H7	4.4785	3.3919	2.1541	1.0893	2.7626	2.4826		1.7702	1.7689	2.5463	3.7610	3.1133
H8	3.5316	2.7060	2.1759	1.0883	3.4829	2.4953	1.7702		1.7668	3.7610	4.3246	3.7774
H9	3.5568	2.7266	2.1626	1.0894	2.7770	3.0563	1.7689	1.7668		3.1133	3.7774	2.5777
H10	4.4785	3.3919	2.1541	2.7626	1.0893	2.4826	2.5463	3.7610	3.1133		1.7702	1.7689
H11	3.5316	2.7060	2.1759	3.4829	1.0883	2.4953	3.7610	4.3246	3.7774	1.7702		1.7668
H12	3.5568	2.7266	2.1626	2.7770	1.0894	3.0563	3.1133	3.7774	2.5777	1.7689	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.904	C2	C3	C4	110.034
C2	C3	C5	110.034	C2	C3	H6	106.854
C3	C4	H7	109.514	C3	C4	H8	111.304
C3	C4	H9	110.179	C3	C5	H10	109.514
C3	C5	H11	111.304	C3	C5	H12	110.179
C4	C3	C5	111.648	C4	C3	H6	109.071
C5	C3	H6	109.071	H7	C4	H8	108.767
H7	C4	H9	108.568	H8	C4	H9	108.450
H10	C5	H11	108.767	H10	C5	H12	108.568
H11	C5	H12	108.450

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

using model chemistry: MP2/aug-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/aug-cc-pVTZ

States and conformations

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