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	hartrees
Energy at 0K	-210.850679
Energy at 298.15K	-210.857856
HF Energy	-210.017450
Nuclear repulsion energy	157.497638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3123	3030
2	A'	3115	3022
3	A'	3045	2954
4	A'	3030	2939
5	A'	2242	2175
6	A'	1494	1449
7	A'	1484	1440
8	A'	1407	1365
9	A'	1334	1294
10	A'	1185	1150
11	A'	1112	1078
12	A'	932	904
13	A'	765	742
14	A'	531	516
15	A'	350	340
16	A'	281	273
17	A'	211	205
18	A"	3121	3028
19	A"	3111	3018
20	A"	3029	2938
21	A"	1473	1429
22	A"	1472	1428
23	A"	1387	1345
24	A"	1312	1273
25	A"	1134	1100
26	A"	968	939
27	A"	923	895
28	A"	548	532
29	A"	220	214
30	A"	179	174

Atom	x (Å)	y (Å)	z (Å)
N1	0.428	-2.201	0.000
C2	0.024	-1.093	0.000
C3	-0.455	0.316	0.000
C4	0.024	1.038	1.279
C5	0.024	1.038	-1.279
H6	-1.560	0.275	0.000
H7	-0.365	2.071	1.286
H8	-0.331	0.521	2.186
H9	1.127	1.077	1.306
H10	-0.365	2.071	-1.286
H11	-0.331	0.521	-2.186
H12	1.127	1.077	-1.306

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1789	2.6674	3.5052	3.5052	3.1752	4.5307	3.5727	3.5975	4.5307	3.5727	3.5975
C2	1.1789		1.4887	2.4852	2.4852	2.0931	3.4372	2.7408	2.7631	3.4372	2.7408	2.7631
C3	2.6674	1.4887		1.5445	1.5445	1.1058	2.1769	2.1994	2.1880	2.1769	2.1994	2.1880
C4	3.5052	2.4852	1.5445		2.5582	2.1738	1.1039	1.1027	1.1039	2.7925	3.5217	2.8113
C5	3.5052	2.4852	1.5445	2.5582		2.1738	2.7925	3.5217	2.8113	1.1039	1.1027	1.1039
H6	3.1752	2.0931	1.1058	2.1738	2.1738		2.5106	2.5201	3.0932	2.5106	2.5201	3.0932
H7	4.5307	3.4372	2.1769	1.1039	2.7925	2.5106		1.7925	1.7925	2.5719	3.8026	3.1518
H8	3.5727	2.7408	2.1994	1.1027	3.5217	2.5201	1.7925		1.7913	3.8026	4.3728	3.8255
H9	3.5975	2.7631	2.1880	1.1039	2.8113	3.0932	1.7925	1.7913		3.1518	3.8255	2.6130
H10	4.5307	3.4372	2.1769	2.7925	1.1039	2.5106	2.5719	3.8026	3.1518		1.7925	1.7925
H11	3.5727	2.7408	2.1994	3.5217	1.1027	2.5201	3.8026	4.3728	3.8255	1.7925		1.7913
H12	3.5975	2.7631	2.1880	2.8113	1.1039	3.0932	3.1518	3.8255	2.6130	1.7925	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.722	C2	C3	C4	110.026
C2	C3	C5	110.026	C2	C3	H6	106.633
C3	C4	H7	109.436	C3	C4	H8	111.281
C3	C4	H9	110.308	C3	C5	H10	109.436
C3	C5	H11	111.281	C3	C5	H12	110.308
C4	C3	C5	111.827	C4	C3	H6	109.091
C5	C3	H6	109.091	H7	C4	H8	108.650
H7	C4	H9	108.565	H8	C4	H9	108.541
H10	C5	H11	108.650	H10	C5	H12	108.565
H11	C5	H12	108.541

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

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

States and conformations

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