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	hartrees
Energy at 0K	-210.842186
Energy at 298.15K	-210.849488
HF Energy	-210.046610
Nuclear repulsion energy	158.562133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3002	24.92
2	A'	3142	2997	43.57
3	A'	3078	2936	4.87
4	A'	3061	2920	14.80
5	A'	2325	2219	0.86
6	A'	1532	1462	8.84
7	A'	1525	1455	6.59
8	A'	1452	1385	3.26
9	A'	1376	1313	6.95
10	A'	1218	1163	1.92
11	A'	1145	1092	3.37
12	A'	952	909	0.15
13	A'	780	744	1.10
14	A'	549	524	0.72
15	A'	356	340	0.23
16	A'	292	279	0.81
17	A'	224	214	2.17
18	A"	3144	3000	15.35
19	A"	3136	2992	0.00
20	A"	3058	2918	17.18
21	A"	1514	1444	3.08
22	A"	1511	1441	0.01
23	A"	1432	1366	3.03
24	A"	1359	1297	0.46
25	A"	1162	1108	2.05
26	A"	994	948	0.21
27	A"	953	909	1.09
28	A"	569	543	0.06
29	A"	226	216	0.02
30	A"	189	180	4.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.185	0.000
C2	0.026	-1.089	0.000
C3	-0.445	0.313	0.000
C4	0.026	1.032	1.275
C5	0.026	1.032	-1.275
H6	-1.542	0.273	0.000
H7	-0.361	2.058	1.282
H8	-0.329	0.517	2.174
H9	1.121	1.072	1.307
H10	-0.361	2.058	-1.282
H11	-0.329	0.517	-2.174
H12	1.121	1.072	-1.307

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1617	2.6412	3.4827	3.4827	3.1398	4.4991	3.5463	3.5812	4.4991	3.5463	3.5812
C2	1.1617		1.4795	2.4756	2.4756	2.0771	3.4201	2.7261	2.7533	3.4201	2.7261	2.7533
C3	2.6412	1.4795		1.5381	1.5381	1.0974	2.1667	2.1862	2.1765	2.1667	2.1862	2.1765
C4	3.4827	2.4756	1.5381		2.5504	2.1591	1.0956	1.0946	1.0956	2.7822	3.5050	2.8051
C5	3.4827	2.4756	1.5381	2.5504		2.1591	2.7822	3.5050	2.8051	1.0956	1.0946	1.0956
H6	3.1398	2.0771	1.0974	2.1591	2.1591		2.4949	2.5012	3.0719	2.4949	2.5012	3.0719
H7	4.4991	3.4201	2.1667	1.0956	2.7822	2.4949		1.7799	1.7790	2.5644	3.7836	3.1415
H8	3.5463	2.7261	2.1862	1.0946	3.5050	2.5012	1.7799		1.7773	3.7836	4.3471	3.8110
H9	3.5812	2.7533	2.1765	1.0956	2.8051	3.0719	1.7790	1.7773		3.1415	3.8110	2.6145
H10	4.4991	3.4201	2.1667	2.7822	1.0956	2.4949	2.5644	3.7836	3.1415		1.7799	1.7790
H11	3.5463	2.7261	2.1862	3.5050	1.0946	2.5012	3.7836	4.3471	3.8110	1.7799		1.7773
H12	3.5812	2.7533	2.1765	2.8051	1.0956	3.0719	3.1415	3.8110	2.6145	1.7790	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.205	C2	C3	C4	110.226
C2	C3	C5	110.226	C2	C3	H6	106.478
C3	C4	H7	109.556	C3	C4	H8	111.162
C3	C4	H9	110.330	C3	C5	H10	109.556
C3	C5	H11	111.162	C3	C5	H12	110.330
C4	C3	C5	112.007	C4	C3	H6	108.865
C5	C3	H6	108.865	H7	C4	H8	108.707
H7	C4	H9	108.552	H8	C4	H9	108.473
H10	C5	H11	108.707	H10	C5	H12	108.552
H11	C5	H12	108.473

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-)