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	hartrees
Energy at 0K	-210.961868
Energy at 298.15K	-210.969174
HF Energy	-210.070629
Nuclear repulsion energy	159.569284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3000	17.23
2	A'	3170	2995	31.76
3	A'	3109	2937	2.87
4	A'	3088	2917	12.23
5	A'	2429	2294	4.97
6	A'	1534	1449	9.07
7	A'	1525	1440	7.99
8	A'	1444	1364	3.61
9	A'	1380	1303	6.34
10	A'	1216	1149	2.54
11	A'	1147	1084	4.32
12	A'	954	901	0.28
13	A'	786	743	0.86
14	A'	555	524	0.79
15	A'	354	334	0.25
16	A'	288	272	0.93
17	A'	223	211	2.35
18	A"	3175	2999	11.51
19	A"	3166	2990	0.27
20	A"	3087	2916	13.12
21	A"	1514	1430	3.17
22	A"	1511	1427	0.35
23	A"	1424	1345	3.88
24	A"	1351	1276	0.30
25	A"	1159	1095	2.32
26	A"	992	937	0.26
27	A"	950	897	1.46
28	A"	578	546	0.00
29	A"	224	212	0.01
30	A"	189	179	4.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.167	0.000
C2	0.026	-1.085	0.000
C3	-0.446	0.309	0.000
C4	0.026	1.026	1.269
C5	0.026	1.026	-1.269
H6	-1.535	0.267	0.000
H7	-0.359	2.043	1.276
H8	-0.321	0.515	2.164
H9	1.113	1.068	1.298
H10	-0.359	2.043	-1.276
H11	-0.321	0.515	-2.164
H12	1.113	1.068	-1.298

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1489	2.6202	3.4576	3.4576	3.1163	4.4670	3.5234	3.5564	4.4670	3.5234	3.5564
C2	1.1489		1.4714	2.4628	2.4628	2.0646	3.4007	2.7134	2.7393	3.4007	2.7134	2.7393
C3	2.6202	1.4714		1.5319	1.5319	1.0896	2.1555	2.1771	2.1662	2.1555	2.1771	2.1662
C4	3.4576	2.4628	1.5319		2.5379	2.1497	1.0881	1.0871	1.0884	2.7681	3.4877	2.7882
C5	3.4576	2.4628	1.5319	2.5379		2.1497	2.7681	3.4877	2.7882	1.0881	1.0871	1.0884
H6	3.1163	2.0646	1.0896	2.1497	2.1497		2.4835	2.4931	3.0558	2.4835	2.4931	3.0558
H7	4.4670	3.4007	2.1555	1.0881	2.7681	2.4835		1.7676	1.7658	2.5527	3.7644	3.1219
H8	3.5234	2.7134	2.1771	1.0871	3.4877	2.4931	1.7676		1.7641	3.7644	4.3274	3.7878
H9	3.5564	2.7393	2.1662	1.0884	2.7882	3.0558	1.7658	1.7641		3.1219	3.7878	2.5964
H10	4.4670	3.4007	2.1555	2.7681	1.0881	2.4835	2.5527	3.7644	3.1219		1.7676	1.7658
H11	3.5234	2.7134	2.1771	3.4877	1.0871	2.4931	3.7644	4.3274	3.7878	1.7676		1.7641
H12	3.5564	2.7393	2.1662	2.7882	1.0884	3.0558	3.1219	3.7878	2.5964	1.7658	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.115	C2	C3	C4	110.161
C2	C3	C5	110.161	C2	C3	H6	106.497
C3	C4	H7	109.547	C3	C4	H8	111.327
C3	C4	H9	110.372	C3	C5	H10	109.547
C3	C5	H11	111.327	C3	C5	H12	110.372
C4	C3	C5	111.854	C4	C3	H6	109.004
C5	C3	H6	109.004	H7	C4	H8	108.710
H7	C4	H9	108.451	H8	C4	H9	108.367
H10	C5	H11	108.710	H10	C5	H12	108.451
H11	C5	H12	108.367

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

using model chemistry: MP3/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: MP3/cc-pVTZ

States and conformations

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