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	hartrees
Energy at 0K	-210.799106
Energy at 298.15K	-210.806326
HF Energy	-210.008756
Nuclear repulsion energy	157.433112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3146	2999
2	A'	3141	2993
3	A'	3060	2917
4	A'	3050	2907
5	A'	2265	2159
6	A'	1499	1428
7	A'	1489	1419
8	A'	1415	1349
9	A'	1347	1284
10	A'	1193	1137
11	A'	1121	1068
12	A'	940	896
13	A'	771	735
14	A'	532	507
15	A'	350	333
16	A'	290	276
17	A'	217	207
18	A"	3144	2997
19	A"	3137	2990
20	A"	3048	2905
21	A"	1479	1409
22	A"	1477	1407
23	A"	1396	1330
24	A"	1329	1267
25	A"	1146	1092
26	A"	976	930
27	A"	930	886
28	A"	547	522
29	A"	233	222
30	A"	182	174

Atom	x (Å)	y (Å)	z (Å)
N1	0.418	-2.205	0.000
C2	0.025	-1.094	0.000
C3	-0.448	0.318	0.000
C4	0.025	1.039	1.279
C5	0.025	1.039	-1.279
H6	-1.556	0.278	0.000
H7	-0.366	2.073	1.288
H8	-0.332	0.518	2.186
H9	1.130	1.081	1.313
H10	-0.366	2.073	-1.288
H11	-0.332	0.518	-2.186
H12	1.130	1.081	-1.313

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1785	2.6676	3.5089	3.5089	3.1714	4.5361	3.5720	3.6092	4.5361	3.5720	3.6092
C2	1.1785		1.4892	2.4869	2.4869	2.0927	3.4413	2.7399	2.7701	3.4413	2.7399	2.7701
C3	2.6676	1.4892		1.5427	1.5427	1.1084	2.1786	2.1986	2.1898	2.1786	2.1986	2.1898
C4	3.5089	2.4869	1.5427		2.5588	2.1714	1.1059	1.1050	1.1062	2.7958	3.5228	2.8182
C5	3.5089	2.4869	1.5427	2.5588		2.1714	2.7958	3.5228	2.8182	1.1059	1.1050	1.1062
H6	3.1714	2.0927	1.1084	2.1714	2.1714		2.5097	2.5171	3.0954	2.5097	2.5171	3.0954
H7	4.5361	3.4413	2.1786	1.1059	2.7958	2.5097		1.7957	1.7956	2.5767	3.8069	3.1607
H8	3.5720	2.7399	2.1986	1.1050	3.5228	2.5171	1.7957		1.7935	3.8069	4.3728	3.8339
H9	3.6092	2.7701	2.1898	1.1062	2.8182	3.0954	1.7956	1.7935		3.1607	3.8339	2.6257
H10	4.5361	3.4413	2.1786	2.7958	1.1059	2.5097	2.5767	3.8069	3.1607		1.7957	1.7956
H11	3.5720	2.7399	2.1986	3.5228	1.1050	2.5171	3.8069	4.3728	3.8339	1.7957		1.7935
H12	3.6092	2.7701	2.1898	2.8182	1.1062	3.0954	3.1607	3.8339	2.6257	1.7956	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.054	C2	C3	C4	110.209
C2	C3	C5	110.209	C2	C3	H6	106.425
C3	C4	H7	109.574	C3	C4	H8	111.203
C3	C4	H9	110.436	C3	C5	H10	109.574
C3	C5	H11	111.203	C3	C5	H12	110.436
C4	C3	C5	112.057	C4	C3	H6	108.881
C5	C3	H6	108.881	H7	C4	H8	108.628
H7	C4	H9	108.524	H8	C4	H9	108.411
H10	C5	H11	108.628	H10	C5	H12	108.524
H11	C5	H12	108.411

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

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

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