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	hartrees
Energy at 0K	-210.782638
Energy at 298.15K	-210.789924
HF Energy	-210.010700
Nuclear repulsion energy	157.916887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3169	20.35
2	A'	3163	3163	36.93
3	A'	3087	3087	5.77
4	A'	3074	3074	15.47
5	A'	2338	2338	0.48
6	A'	1511	1511	7.80
7	A'	1502	1502	6.73
8	A'	1432	1432	2.15
9	A'	1366	1366	7.93
10	A'	1207	1207	2.17
11	A'	1135	1135	3.55
12	A'	953	953	0.22
13	A'	782	782	1.07
14	A'	544	544	0.73
15	A'	355	355	0.17
16	A'	293	293	0.64
17	A'	223	223	1.97
18	A"	3167	3167	13.08
19	A"	3159	3159	0.03
20	A"	3072	3072	17.60
21	A"	1491	1491	2.52
22	A"	1489	1489	0.38
23	A"	1413	1413	1.85
24	A"	1345	1345	0.82
25	A"	1161	1161	2.05
26	A"	987	987	0.40
27	A"	941	941	1.18
28	A"	561	561	0.11
29	A"	234	234	0.01
30	A"	187	187	4.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.198	0.000
C2	0.026	-1.092	0.000
C3	-0.445	0.317	0.000
C4	0.026	1.036	1.277
C5	0.026	1.036	-1.277
H6	-1.549	0.276	0.000
H7	-0.364	2.068	1.287
H8	-0.329	0.517	2.182
H9	1.129	1.080	1.311
H10	-0.364	2.068	-1.287
H11	-0.329	0.517	-2.182
H12	1.129	1.080	-1.311

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1702	2.6559	3.4976	3.4976	3.1556	4.5221	3.5603	3.6022	4.5221	3.5603	3.6022
C2	1.1702		1.4857	2.4816	2.4816	2.0868	3.4342	2.7342	2.7658	3.4342	2.7342	2.7658
C3	2.6559	1.4857		1.5390	1.5390	1.1055	2.1744	2.1940	2.1853	2.1744	2.1940	2.1853
C4	3.4976	2.4816	1.5390		2.5531	2.1658	1.1033	1.1024	1.1037	2.7908	3.5151	2.8128
C5	3.4976	2.4816	1.5390	2.5531		2.1658	2.7908	3.5151	2.8128	1.1033	1.1024	1.1037
H6	3.1556	2.0868	1.1055	2.1658	2.1658		2.5044	2.5115	3.0881	2.5044	2.5115	3.0881
H7	4.5221	3.4342	2.1744	1.1033	2.7908	2.5044		1.7909	1.7904	2.5737	3.7997	3.1549
H8	3.5603	2.7342	2.1940	1.1024	3.5151	2.5115	1.7909		1.7889	3.7997	4.3636	3.8263
H9	3.6022	2.7658	2.1853	1.1037	2.8128	3.0881	1.7904	1.7889		3.1549	3.8263	2.6218
H10	4.5221	3.4342	2.1744	2.7908	1.1033	2.5044	2.5737	3.7997	3.1549		1.7909	1.7904
H11	3.5603	2.7342	2.1940	3.5151	1.1024	2.5115	3.7997	4.3636	3.8263	1.7909		1.7889
H12	3.6022	2.7658	2.1853	2.8128	1.1037	3.0881	3.1549	3.8263	2.6218	1.7904	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.351	C2	C3	C4	110.245
C2	C3	C5	110.245	C2	C3	H6	106.356
C3	C4	H7	109.654	C3	C4	H8	111.252
C3	C4	H9	110.489	C3	C5	H10	109.654
C3	C5	H11	111.252	C3	C5	H12	110.489
C4	C3	C5	112.091	C4	C3	H6	108.859
C5	C3	H6	108.859	H7	C4	H8	108.569
H7	C4	H9	108.435	H8	C4	H9	108.371
H10	C5	H11	108.569	H10	C5	H12	108.435
H11	C5	H12	108.371

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

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

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