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	hartrees
Energy at 0K	-210.789967
Energy at 298.15K	-210.797271
HF Energy	-210.036530
Nuclear repulsion energy	158.562824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2999	26.49
2	A'	3128	2995	43.15
3	A'	3060	2930	5.34
4	A'	3048	2918	15.03
5	A'	2326	2227	1.05
6	A'	1540	1475	14.46
7	A'	1532	1467	7.32
8	A'	1461	1398	5.90
9	A'	1382	1323	5.93
10	A'	1220	1168	2.69
11	A'	1148	1099	5.39
12	A'	952	912	0.29
13	A'	780	747	1.06
14	A'	552	529	1.02
15	A'	361	346	0.21
16	A'	293	281	0.80
17	A'	225	215	2.09
18	A"	3130	2997	15.14
19	A"	3123	2990	0.07
20	A"	3045	2915	17.76
21	A"	1519	1454	3.97
22	A"	1517	1453	0.62
23	A"	1440	1379	7.07
24	A"	1363	1305	0.17
25	A"	1162	1113	2.16
26	A"	995	953	0.31
27	A"	954	913	1.75
28	A"	572	547	0.07
29	A"	232	222	0.01
30	A"	189	181	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.186	0.000
C2	0.027	-1.088	0.000
C3	-0.443	0.314	0.000
C4	0.027	1.031	1.276
C5	0.027	1.031	-1.276
H6	-1.541	0.274	0.000
H7	-0.360	2.057	1.287
H8	-0.328	0.517	2.175
H9	1.121	1.075	1.313
H10	-0.360	2.057	-1.287
H11	-0.328	0.517	-2.175
H12	1.121	1.075	-1.313

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1616	2.6410	3.4821	3.4821	3.1380	4.4999	3.5461	3.5871	4.4999	3.5461	3.5871
C2	1.1616		1.4794	2.4741	2.4741	2.0773	3.4205	2.7262	2.7567	3.4205	2.7262	2.7567
C3	2.6410	1.4794		1.5369	1.5369	1.0988	2.1680	2.1871	2.1788	2.1680	2.1871	2.1788
C4	3.4821	2.4741	1.5369		2.5513	2.1583	1.0961	1.0950	1.0959	2.7875	3.5065	2.8104
C5	3.4821	2.4741	1.5369	2.5513		2.1583	2.7875	3.5065	2.8104	1.0961	1.0950	1.0959
H6	3.1380	2.0773	1.0988	2.1583	2.1583		2.4958	2.5019	3.0742	2.4958	2.5019	3.0742
H7	4.4999	3.4205	2.1680	1.0961	2.7875	2.4958		1.7777	1.7776	2.5748	3.7893	3.1494
H8	3.5461	2.7262	2.1871	1.0950	3.5065	2.5019	1.7777		1.7762	3.7893	4.3495	3.8174
H9	3.5871	2.7567	2.1788	1.0959	2.8104	3.0742	1.7776	1.7762		3.1494	3.8174	2.6251
H10	4.4999	3.4205	2.1680	2.7875	1.0961	2.4958	2.5748	3.7893	3.1494		1.7777	1.7776
H11	3.5461	2.7262	2.1871	3.5065	1.0950	2.5019	3.7893	4.3495	3.8174	1.7777		1.7762
H12	3.5871	2.7567	2.1788	2.8104	1.0959	3.0742	3.1494	3.8174	2.6251	1.7776	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.437	C2	C3	C4	110.205
C2	C3	C5	110.205	C2	C3	H6	106.419
C3	C4	H7	109.723	C3	C4	H8	111.299
C3	C4	H9	110.580	C3	C5	H10	109.723
C3	C5	H11	111.299	C3	C5	H12	110.580
C4	C3	C5	112.206	C4	C3	H6	108.808
C5	C3	H6	108.808	H7	C4	H8	108.455
H7	C4	H9	108.380	H8	C4	H9	108.325
H10	C5	H11	108.455	H10	C5	H12	108.380
H11	C5	H12	108.325

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

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

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