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	hartrees
Energy at 0K	-211.345660
Energy at 298.15K	-211.352931
HF Energy	-211.345660
Nuclear repulsion energy	159.239288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3019	27.27
2	A'	3130	3013	40.89
3	A'	3053	2939	19.26
4	A'	3044	2931	4.35
5	A'	2360	2272	9.77
6	A'	1524	1467	14.24
7	A'	1514	1457	10.51
8	A'	1431	1377	4.60
9	A'	1359	1309	5.25
10	A'	1199	1154	3.92
11	A'	1133	1090	5.45
12	A'	939	904	0.99
13	A'	778	749	0.61
14	A'	558	537	1.34
15	A'	353	340	0.19
16	A'	288	277	0.93
17	A'	223	215	1.84
18	A"	3135	3018	15.24
19	A"	3126	3009	0.83
20	A"	3050	2936	19.48
21	A"	1501	1445	4.76
22	A"	1500	1444	0.62
23	A"	1409	1356	6.49
24	A"	1326	1276	0.24
25	A"	1138	1096	2.46
26	A"	978	941	0.22
27	A"	942	907	2.49
28	A"	581	560	0.02
29	A"	228	220	0.01
30	A"	191	183	4.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.400	-2.174	0.000
C2	0.027	-1.082	0.000
C3	-0.435	0.307	0.000
C4	0.027	1.026	1.274
C5	0.027	1.026	-1.274
H6	-1.531	0.268	0.000
H7	-0.367	2.046	1.287
H8	-0.323	0.513	2.172
H9	1.117	1.081	1.317
H10	-0.367	2.046	-1.287
H11	-0.323	0.513	-2.172
H12	1.117	1.081	-1.317

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1537	2.6177	3.4643	3.4643	3.1129	4.4777	3.5296	3.5833	4.4777	3.5296	3.5833
C2	1.1537		1.4640	2.4633	2.4633	2.0614	3.4052	2.7173	2.7570	3.4052	2.7173	2.7570
C3	2.6177	1.4640		1.5339	1.5339	1.0974	2.1642	2.1844	2.1775	2.1642	2.1844	2.1775
C4	3.4643	2.4633	1.5339		2.5479	2.1510	1.0932	1.0919	1.0928	2.7844	3.5014	2.8115
C5	3.4643	2.4633	1.5339	2.5479		2.1510	2.7844	3.5014	2.8115	1.0932	1.0919	1.0928
H6	3.1129	2.0614	1.0974	2.1510	2.1510		2.4850	2.4973	3.0678	2.4850	2.4973	3.0678
H7	4.4777	3.4052	2.1642	1.0932	2.7844	2.4850		1.7706	1.7707	2.5739	3.7836	3.1487
H8	3.5296	2.7173	2.1844	1.0919	3.5014	2.4973	1.7706		1.7689	3.7836	4.3437	3.8170
H9	3.5833	2.7570	2.1775	1.0928	2.8115	3.0678	1.7707	1.7689		3.1487	3.8170	2.6338
H10	4.4777	3.4052	2.1642	2.7844	1.0932	2.4850	2.5739	3.7836	3.1487		1.7706	1.7707
H11	3.5296	2.7173	2.1844	3.5014	1.0919	2.4973	3.7836	4.3437	3.8170	1.7706		1.7689
H12	3.5833	2.7570	2.1775	2.8115	1.0928	3.0678	3.1487	3.8170	2.6338	1.7707	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.503	C2	C3	C4	110.481
C2	C3	C5	110.481	C2	C3	H6	106.298
C3	C4	H7	109.797	C3	C4	H8	111.481
C3	C4	H9	110.874	C3	C5	H10	109.797
C3	C5	H11	111.481	C3	C5	H12	110.874
C4	C3	C5	112.310	C4	C3	H6	108.525
C5	C3	H6	108.525	H7	C4	H8	108.254
H7	C4	H9	108.202	H8	C4	H9	108.131
H10	C5	H11	108.254	H10	C5	H12	108.202
H11	C5	H12	108.131

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	N	-0.278
2	C	0.175
3	C	-0.325
4	C	-0.635
5	C	-0.635
6	H	0.262
7	H	0.233
8	H	0.246
9	H	0.239
10	H	0.233
11	H	0.246
12	H	0.239

	x	y	z	Total
	-1.151	3.853	0.000	4.021
CHELPG
AIM
ESP

	x	y	z
x	5.881	-0.609	0.000
y	-0.609	8.419	0.000
z	0.000	0.000	6.589

<r²>	128.657
(<r²>)^1/2	11.343

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

using model chemistry: B3PW91/6-311G*

States and conformations

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