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	hartrees
Energy at 0K	-210.975441
Energy at 298.15K	-210.982704
HF Energy	-210.062990
Nuclear repulsion energy	158.918455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3140	3002
2	A'	3134	2997
3	A'	3066	2931
4	A'	3051	2917
5	A'	2294	2193
6	A'	1524	1456
7	A'	1519	1452
8	A'	1449	1385
9	A'	1364	1304
10	A'	1213	1159
11	A'	1135	1085
12	A'	943	901
13	A'	775	741
14	A'	541	517
15	A'	355	340
16	A'	294	281
17	A'	218	208
18	A"	3138	3000
19	A"	3129	2992
20	A"	3049	2915
21	A"	1506	1440
22	A"	1501	1435
23	A"	1426	1363
24	A"	1348	1289
25	A"	1149	1099
26	A"	987	944
27	A"	953	912
28	A"	559	535
29	A"	227	217
30	A"	183	175

Atom	x (Å)	y (Å)	z (Å)
N1	0.422	-2.177	0.000
C2	0.024	-1.084	0.000
C3	-0.449	0.311	0.000
C4	0.024	1.029	1.272
C5	0.024	1.029	-1.272
H6	-1.543	0.271	0.000
H7	-0.356	2.053	1.277
H8	-0.334	0.519	2.169
H9	1.116	1.062	1.307
H10	-0.356	2.053	-1.277
H11	-0.334	0.519	-2.169
H12	1.116	1.062	-1.307

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1630	2.6365	3.4719	3.4719	3.1392	4.4868	3.5418	3.5608	4.4868	3.5418	3.5608
C2	1.1630		1.4737	2.4664	2.4664	2.0719	3.4086	2.7208	2.7395	3.4086	2.7208	2.7395
C3	2.6365	1.4737		1.5351	1.5351	1.0949	2.1617	2.1818	2.1721	2.1617	2.1818	2.1721
C4	3.4719	2.4664	1.5351		2.5444	2.1559	1.0927	1.0916	1.0927	2.7737	3.4969	2.8006
C5	3.4719	2.4664	1.5351	2.5444		2.1559	2.7737	3.4969	2.8006	1.0927	1.0916	1.0927
H6	3.1392	2.0719	1.0949	2.1559	2.1559		2.4930	2.4955	3.0661	2.4930	2.4955	3.0661
H7	4.4868	3.4086	2.1617	1.0927	2.7737	2.4930		1.7745	1.7747	2.5543	3.7721	3.1344
H8	3.5418	2.7208	2.1818	1.0916	3.4969	2.4955	1.7745		1.7716	3.7721	4.3376	3.8045
H9	3.5608	2.7395	2.1721	1.0927	2.8006	3.0661	1.7747	1.7716		3.1344	3.8045	2.6132
H10	4.4868	3.4086	2.1617	2.7737	1.0927	2.4930	2.5543	3.7721	3.1344		1.7745	1.7747
H11	3.5418	2.7208	2.1818	3.4969	1.0916	2.4955	3.7721	4.3376	3.8045	1.7745		1.7716
H12	3.5608	2.7395	2.1721	2.8006	1.0927	3.0661	3.1344	3.8045	2.6132	1.7747	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.717	C2	C3	C4	110.100
C2	C3	C5	110.100	C2	C3	H6	106.610
C3	C4	H7	109.550	C3	C4	H8	111.202
C3	C4	H9	110.364	C3	C5	H10	109.550
C3	C5	H11	111.202	C3	C5	H12	110.364
C4	C3	C5	111.942	C4	C3	H6	108.965
C5	C3	H6	108.965	H7	C4	H8	108.662
H7	C4	H9	108.600	H8	C4	H9	108.402
H10	C5	H11	108.662	H10	C5	H12	108.600
H11	C5	H12	108.402

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

using model chemistry: CCSD(T)=FULL/TZVP

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(T)=FULL/TZVP

States and conformations

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