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	hartrees
Energy at 0K	-210.804903
Energy at 298.15K	-210.812146
HF Energy	-210.018976
Nuclear repulsion energy	157.715429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3022	22.84
2	A'	3130	3015	41.91
3	A'	3064	2952	4.64
4	A'	3047	2936	15.73
5	A'	2310	2225	1.58
6	A'	1505	1450	8.50
7	A'	1495	1440	5.37
8	A'	1422	1370	2.49
9	A'	1352	1303	7.78
10	A'	1199	1155	1.97
11	A'	1125	1084	3.41
12	A'	943	908	0.19
13	A'	773	745	1.07
14	A'	541	521	0.69
15	A'	355	342	0.26
16	A'	286	276	0.92
17	A'	217	209	2.58
18	A"	3135	3020	15.62
19	A"	3125	3010	0.11
20	A"	3046	2934	16.45
21	A"	1483	1429	2.67
22	A"	1483	1429	0.12
23	A"	1402	1350	2.46
24	A"	1330	1281	0.47
25	A"	1148	1106	2.00
26	A"	979	943	0.29
27	A"	933	899	1.00
28	A"	559	539	0.01
29	A"	224	215	0.01
30	A"	184	177	4.99

Atom	x (Å)	y (Å)	z (Å)
N1	0.417	-2.198	0.000
C2	0.026	-1.094	0.000
C3	-0.449	0.317	0.000
C4	0.026	1.037	1.279
C5	0.026	1.037	-1.279
H6	-1.553	0.275	0.000
H7	-0.366	2.068	1.287
H8	-0.329	0.520	2.185
H9	1.128	1.080	1.310
H10	-0.366	2.068	-1.287
H11	-0.329	0.520	-2.185
H12	1.128	1.080	-1.310

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1715	2.6600	3.5011	3.5011	3.1618	4.5248	3.5662	3.6015	4.5248	3.5662	3.6015
C2	1.1715		1.4886	2.4856	2.4856	2.0895	3.4366	2.7392	2.7673	3.4366	2.7392	2.7673
C3	2.6600	1.4886		1.5429	1.5429	1.1046	2.1752	2.1975	2.1877	2.1752	2.1975	2.1877
C4	3.5011	2.4856	1.5429		2.5580	2.1702	1.1030	1.1019	1.1031	2.7928	3.5201	2.8143
C5	3.5011	2.4856	1.5429	2.5580		2.1702	2.7928	3.5201	2.8143	1.1030	1.1019	1.1031
H6	3.1618	2.0895	1.1046	2.1702	2.1702		2.5067	2.5162	3.0905	2.5067	2.5162	3.0905
H7	4.5248	3.4366	2.1752	1.1030	2.7928	2.5067		1.7906	1.7907	2.5736	3.8015	3.1546
H8	3.5662	2.7392	2.1975	1.1019	3.5201	2.5162	1.7906		1.7891	3.8015	4.3695	3.8277
H9	3.6015	2.7673	2.1877	1.1031	2.8143	3.0905	1.7907	1.7891		3.1546	3.8277	2.6206
H10	4.5248	3.4366	2.1752	2.7928	1.1030	2.5067	2.5736	3.8015	3.1546		1.7906	1.7907
H11	3.5662	2.7392	2.1975	3.5201	1.1019	2.5162	3.8015	4.3695	3.8277	1.7906		1.7891
H12	3.6015	2.7673	2.1877	2.8143	1.1031	3.0905	3.1546	3.8277	2.6206	1.7907	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.101	C2	C3	C4	110.141
C2	C3	C5	110.141	C2	C3	H6	106.427
C3	C4	H7	109.464	C3	C4	H8	111.281
C3	C4	H9	110.439	C3	C5	H10	109.464
C3	C5	H11	111.281	C3	C5	H12	110.439
C4	C3	C5	111.983	C4	C3	H6	108.990
C5	C3	H6	108.990	H7	C4	H8	108.602
H7	C4	H9	108.529	H8	C4	H9	108.461
H10	C5	H11	108.602	H10	C5	H12	108.529
H11	C5	H12	108.461

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

using model chemistry: CCSD/aug-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/aug-cc-pVDZ

States and conformations

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