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	hartrees
Energy at 0K	-211.266303
Energy at 298.15K	-211.273607
HF Energy	-211.266303
Nuclear repulsion energy	158.589070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3012	21.98
2	A'	3177	3007	37.18
3	A'	3084	2919	17.47
4	A'	3070	2906	4.91
5	A'	2338	2213	10.47
6	A'	1559	1476	15.60
7	A'	1551	1468	12.46
8	A'	1474	1396	5.68
9	A'	1389	1315	4.37
10	A'	1230	1164	5.50
11	A'	1169	1107	9.94
12	A'	957	906	1.12
13	A'	788	746	0.59
14	A'	566	536	1.69
15	A'	362	343	0.20
16	A'	285	270	0.72
17	A'	220	208	1.37
18	A"	3180	3010	14.34
19	A"	3173	3003	0.44
20	A"	3082	2917	18.90
21	A"	1539	1457	3.47
22	A"	1538	1456	3.10
23	A"	1456	1378	9.76
24	A"	1354	1281	0.20
25	A"	1160	1098	3.72
26	A"	1005	951	0.01
27	A"	974	922	3.92
28	A"	579	548	0.57
29	A"	226	214	0.03
30	A"	189	179	3.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.191	0.000
C2	0.026	-1.084	0.000
C3	-0.438	0.306	0.000
C4	0.026	1.034	1.274
C5	0.026	1.034	-1.274
H6	-1.536	0.276	0.000
H7	-0.371	2.052	1.279
H8	-0.323	0.522	2.174
H9	1.117	1.089	1.311
H10	-0.371	2.052	-1.279
H11	-0.323	0.522	-2.174
H12	1.117	1.089	-1.311

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1701	2.6358	3.4879	3.4879	3.1401	4.4994	3.5525	3.6020	4.4994	3.5525	3.6020
C2	1.1701		1.4658	2.4719	2.4719	2.0714	3.4107	2.7259	2.7623	3.4107	2.7259	2.7623
C3	2.6358	1.4658		1.5392	1.5392	1.0985	2.1658	2.1881	2.1794	2.1658	2.1881	2.1794
C4	3.4879	2.4719	1.5392		2.5488	2.1540	1.0933	1.0923	1.0932	2.7776	3.5039	2.8064
C5	3.4879	2.4719	1.5392	2.5488		2.1540	2.7776	3.5039	2.8064	1.0933	1.0923	1.0932
H6	3.1401	2.0714	1.0985	2.1540	2.1540		2.4803	2.5022	3.0692	2.4803	2.5022	3.0692
H7	4.4994	3.4107	2.1658	1.0933	2.7776	2.4803		1.7736	1.7730	2.5580	3.7775	3.1382
H8	3.5525	2.7259	2.1881	1.0923	3.5039	2.5022	1.7736		1.7722	3.7775	4.3487	3.8130
H9	3.6020	2.7623	2.1794	1.0932	2.8064	3.0692	1.7730	1.7722		3.1382	3.8130	2.6211
H10	4.4994	3.4107	2.1658	2.7776	1.0933	2.4803	2.5580	3.7775	3.1382		1.7736	1.7730
H11	3.5525	2.7259	2.1881	3.5039	1.0923	2.5022	3.7775	4.3487	3.8130	1.7736		1.7722
H12	3.6020	2.7623	2.1794	2.8064	1.0932	3.0692	3.1382	3.8130	2.6211	1.7730	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.444	C2	C3	C4	110.667
C2	C3	C5	110.667	C2	C3	H6	106.883
C3	C4	H7	109.553	C3	C4	H8	111.374
C3	C4	H9	110.622	C3	C5	H10	109.553
C3	C5	H11	111.374	C3	C5	H12	110.622
C4	C3	C5	111.777	C4	C3	H6	108.333
C5	C3	H6	108.333	H7	C4	H8	108.483
H7	C4	H9	108.368	H8	C4	H9	108.362
H10	C5	H11	108.483	H10	C5	H12	108.368
H11	C5	H12	108.362

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

using model chemistry: mPW1PW91/6-31G

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	-0.317
2	C	0.175
3	C	-0.238
4	C	-0.470
5	C	-0.470
6	H	0.222
7	H	0.177
8	H	0.187
9	H	0.185
10	H	0.177
11	H	0.187
12	H	0.185

	x	y	z	Total
	-1.152	3.897	0.000	4.064
CHELPG
AIM
ESP

	x	y	z
x	5.416	-0.695	0.000
y	-0.695	7.985	0.000
z	0.000	0.000	5.872

<r²>	129.434
(<r²>)^1/2	11.377

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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