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	hartrees
Energy at 0K	-209.267064
Energy at 298.15K	-209.274621
HF Energy	-208.831361
Nuclear repulsion energy	158.544874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	2989	25.41
2	A'	3203	2984	28.86
3	A'	3146	2931	1.69
4	A'	3132	2918	11.10
5	A'	2429	2263	1.16
6	A'	1624	1513	13.71
7	A'	1619	1508	7.66
8	A'	1531	1426	5.44
9	A'	1446	1348	2.54
10	A'	1267	1180	4.11
11	A'	1216	1133	9.59
12	A'	953	887	0.27
13	A'	788	734	0.93
14	A'	600	559	1.85
15	A'	378	352	0.21
16	A'	311	290	1.03
17	A'	246	229	1.08
18	A"	3204	2985	12.13
19	A"	3198	2979	1.48
20	A"	3128	2914	13.99
21	A"	1608	1498	4.45
22	A"	1606	1497	0.01
23	A"	1512	1409	7.03
24	A"	1408	1312	0.03
25	A"	1178	1098	3.01
26	A"	1023	953	1.18
27	A"	1003	935	2.13
28	A"	628	585	0.29
29	A"	247	230	0.05
30	A"	220	205	3.34

Atom	x (Å)	y (Å)	z (Å)
N1	0.152	-2.215	0.000
C2	-0.103	-1.085	0.000
C3	-0.416	0.354	0.000
C4	0.152	1.024	1.278
C5	0.152	1.024	-1.278
H6	-1.505	0.456	0.000
H7	-0.112	2.083	1.279
H8	-0.256	0.558	2.176
H9	1.239	0.932	1.294
H10	-0.112	2.083	-1.279
H11	-0.256	0.558	-2.176
H12	1.239	0.932	-1.294

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1581	2.6309	3.4819	3.4819	3.1433	4.4921	3.5482	3.5715	4.4921	3.5482	3.5715
C2	1.1581		1.4729	2.4794	2.4794	2.0835	3.4169	2.7309	2.7464	3.4169	2.7309	2.7464
C3	2.6309	1.4729		1.5508	1.5508	1.0934	2.1722	2.1912	2.1788	2.1722	2.1912	2.1788
C4	3.4819	2.4794	1.5508		2.5557	2.1680	1.0916	1.0907	1.0911	2.7798	3.5087	2.7934
C5	3.4819	2.4794	1.5508	2.5557		2.1680	2.7798	3.5087	2.7934	1.0916	1.0907	1.0911
H6	3.1433	2.0835	1.0934	2.1680	2.1680		2.4944	2.5109	3.0705	2.4944	2.5109	3.0705
H7	4.4921	3.4169	2.1722	1.0916	2.7798	2.4944		1.7753	1.7753	2.5574	3.7789	3.1255
H8	3.5482	2.7309	2.1912	1.0907	3.5087	2.5109	1.7753		1.7753	3.7789	4.3515	3.7961
H9	3.5715	2.7464	2.1788	1.0911	2.7934	3.0705	1.7753	1.7753		3.1255	3.7961	2.5873
H10	4.4921	3.4169	2.1722	2.7798	1.0916	2.4944	2.5574	3.7789	3.1255		1.7753	1.7753
H11	3.5482	2.7309	2.1912	3.5087	1.0907	2.5109	3.7789	4.3515	3.7961	1.7753		1.7753
H12	3.5715	2.7464	2.1788	2.7934	1.0911	3.0705	3.1255	3.7961	2.5873	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.544	C2	C3	C4	110.145
C2	C3	C5	110.145	C2	C3	H6	107.647
C3	C4	H7	109.354	C3	C4	H8	110.905
C3	C4	H9	109.899	C3	C5	H10	109.354
C3	C5	H11	110.905	C3	C5	H12	109.899
C4	C3	C5	110.975	C4	C3	H6	108.925
C5	C3	H6	108.925	H7	C4	H8	108.878
H7	C4	H9	108.852	H8	C4	H9	108.916
H10	C5	H11	108.878	H10	C5	H12	108.852
H11	C5	H12	108.916

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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