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	hartrees
Energy at 0K	-210.818515
Energy at 298.15K	-210.825767
HF Energy	-210.019258
Nuclear repulsion energy	157.875779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3142	22.54
2	A'	3135	3135	41.38
3	A'	3069	3069	4.63
4	A'	3052	3052	15.62
5	A'	2314	2314	1.68
6	A'	1507	1507	8.77
7	A'	1497	1497	5.28
8	A'	1424	1424	2.60
9	A'	1354	1354	7.69
10	A'	1200	1200	1.94
11	A'	1126	1126	3.43
12	A'	945	945	0.20
13	A'	775	775	1.03
14	A'	543	543	0.70
15	A'	355	355	0.27
16	A'	287	287	0.93
17	A'	218	218	2.57
18	A"	3140	3140	15.46
19	A"	3130	3130	0.12
20	A"	3050	3050	16.33
21	A"	1486	1486	1.97
22	A"	1485	1485	0.87
23	A"	1404	1404	2.58
24	A"	1331	1331	0.44
25	A"	1150	1150	1.97
26	A"	981	981	0.30
27	A"	934	934	1.03
28	A"	561	561	0.01
29	A"	223	223	0.01
30	A"	185	185	5.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.417	-2.196	0.000
C2	0.026	-1.093	0.000
C3	-0.450	0.316	0.000
C4	0.026	1.036	1.278
C5	0.026	1.036	-1.278
H6	-1.553	0.274	0.000
H7	-0.365	2.066	1.286
H8	-0.329	0.519	2.183
H9	1.127	1.078	1.308
H10	-0.365	2.066	-1.286
H11	-0.329	0.519	-2.183
H12	1.127	1.078	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1708	2.6574	3.4970	3.4970	3.1593	4.5200	3.5625	3.5962	4.5200	3.5625	3.5962
C2	1.1708		1.4867	2.4823	2.4823	2.0877	3.4328	2.7363	2.7632	3.4328	2.7363	2.7632
C3	2.6574	1.4867		1.5414	1.5414	1.1037	2.1734	2.1956	2.1855	2.1734	2.1956	2.1855
C4	3.4970	2.4823	1.5414		2.5551	2.1686	1.1020	1.1009	1.1021	2.7901	3.5166	2.8107
C5	3.4970	2.4823	1.5414	2.5551		2.1686	2.7901	3.5166	2.8107	1.1020	1.1009	1.1021
H6	3.1593	2.0877	1.1037	2.1686	2.1686		2.5052	2.5145	3.0879	2.5052	2.5145	3.0879
H7	4.5200	3.4328	2.1734	1.1020	2.7901	2.5052		1.7889	1.7891	2.5714	3.7982	3.1510
H8	3.5625	2.7363	2.1956	1.1009	3.5166	2.5145	1.7889		1.7874	3.7982	4.3657	3.8233
H9	3.5962	2.7632	2.1855	1.1021	2.8107	3.0879	1.7891	1.7874		3.1510	3.8233	2.6165
H10	4.5200	3.4328	2.1734	2.7901	1.1020	2.5052	2.5714	3.7982	3.1510		1.7889	1.7891
H11	3.5625	2.7363	2.1956	3.5166	1.1009	2.5145	3.7982	4.3657	3.8233	1.7889		1.7874
H12	3.5962	2.7632	2.1855	2.8107	1.1021	3.0879	3.1510	3.8233	2.6165	1.7891	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.097	C2	C3	C4	110.109
C2	C3	C5	110.109	C2	C3	H6	106.463
C3	C4	H7	109.481	C3	C4	H8	111.295
C3	C4	H9	110.426	C3	C5	H10	109.481
C3	C5	H11	111.295	C3	C5	H12	110.426
C4	C3	C5	111.955	C4	C3	H6	109.020
C5	C3	H6	109.020	H7	C4	H8	108.595
H7	C4	H9	108.525	H8	C4	H9	108.453
H10	C5	H11	108.595	H10	C5	H12	108.525
H11	C5	H12	108.453

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

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

States and conformations

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