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	hartrees
Energy at 0K	-210.855991
Energy at 298.15K	-210.863294
HF Energy	-210.063889
Nuclear repulsion energy	159.097548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3015	24.71
2	A'	3151	3010	45.39
3	A'	3088	2950	4.52
4	A'	3070	2933	15.28
5	A'	2340	2236	1.63
6	A'	1534	1466	10.11
7	A'	1529	1461	4.83
8	A'	1462	1397	2.75
9	A'	1380	1318	6.90
10	A'	1223	1169	1.53
11	A'	1147	1096	3.47
12	A'	951	909	0.08
13	A'	781	746	1.08
14	A'	550	525	0.62
15	A'	359	343	0.26
16	A'	294	281	0.77
17	A'	222	212	2.33
18	A"	3154	3013	16.58
19	A"	3145	3004	0.13
20	A"	3067	2930	17.02
21	A"	1517	1449	2.77
22	A"	1512	1445	0.35
23	A"	1439	1375	2.36
24	A"	1363	1302	0.35
25	A"	1160	1108	2.64
26	A"	995	951	0.15
27	A"	961	918	0.79
28	A"	569	544	0.16
29	A"	226	215	0.03
30	A"	187	178	4.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.414	-2.176	0.000
C2	0.025	-1.085	0.000
C3	-0.446	0.311	0.000
C4	0.025	1.028	1.271
C5	0.025	1.028	-1.271
H6	-1.539	0.271	0.000
H7	-0.356	2.051	1.278
H8	-0.330	0.518	2.168
H9	1.116	1.064	1.306
H10	-0.356	2.051	-1.278
H11	-0.330	0.518	-2.168
H12	1.116	1.064	-1.306

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1580	2.6318	3.4687	3.4687	3.1305	4.4824	3.5367	3.5632	4.4824	3.5367	3.5632
C2	1.1580		1.4739	2.4660	2.4660	2.0702	3.4077	2.7192	2.7412	3.4077	2.7192	2.7412
C3	2.6318	1.4739		1.5336	1.5336	1.0937	2.1603	2.1804	2.1709	2.1603	2.1804	2.1709
C4	3.4687	2.4660	1.5336		2.5426	2.1534	1.0918	1.0908	1.0920	2.7729	3.4946	2.7988
C5	3.4687	2.4660	1.5336	2.5426		2.1534	2.7729	3.4946	2.7988	1.0918	1.0908	1.0920
H6	3.1305	2.0702	1.0937	2.1534	2.1534		2.4902	2.4941	3.0635	2.4902	2.4941	3.0635
H7	4.4824	3.4077	2.1603	1.0918	2.7729	2.4902		1.7729	1.7726	2.5552	3.7710	3.1330
H8	3.5367	2.7192	2.1804	1.0908	3.4946	2.4941	1.7729		1.7700	3.7710	4.3351	3.8020
H9	3.5632	2.7412	2.1709	1.0920	2.7988	3.0635	1.7726	1.7700		3.1330	3.8020	2.6117
H10	4.4824	3.4077	2.1603	2.7729	1.0918	2.4902	2.5552	3.7710	3.1330		1.7729	1.7726
H11	3.5367	2.7192	2.1804	3.4946	1.0908	2.4941	3.7710	4.3351	3.8020	1.7729		1.7700
H12	3.5632	2.7412	2.1709	2.7988	1.0920	3.0635	3.1330	3.8020	2.6117	1.7726	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.052	C2	C3	C4	110.141
C2	C3	C5	110.141	C2	C3	H6	106.528
C3	C4	H7	109.586	C3	C4	H8	111.248
C3	C4	H9	110.416	C3	C5	H10	109.586
C3	C5	H11	111.248	C3	C5	H12	110.416
C4	C3	C5	111.983	C4	C3	H6	108.941
C5	C3	H6	108.941	H7	C4	H8	108.635
H7	C4	H9	108.526	H8	C4	H9	108.365
H10	C5	H11	108.635	H10	C5	H12	108.526
H11	C5	H12	108.365

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

using model chemistry: QCISD/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: QCISD/TZVP

States and conformations

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