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	hartrees
Energy at 0K	-211.109738
Energy at 298.15K	-211.116843
HF Energy	-211.109738
Nuclear repulsion energy	158.195094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3048	15.32
2	A'	3072	3040	26.41
3	A'	2988	2958	14.69
4	A'	2966	2936	4.36
5	A'	2270	2247	7.45
6	A'	1461	1446	7.87
7	A'	1449	1434	7.40
8	A'	1368	1354	1.66
9	A'	1295	1282	6.19
10	A'	1155	1143	2.63
11	A'	1086	1075	3.76
12	A'	912	902	1.57
13	A'	760	752	0.35
14	A'	539	533	1.17
15	A'	339	336	0.18
16	A'	275	272	0.91
17	A'	212	210	1.79
18	A"	3078	3047	10.23
19	A"	3069	3037	0.33
20	A"	2987	2956	14.18
21	A"	1438	1423	2.54
22	A"	1435	1420	1.00
23	A"	1345	1331	2.71
24	A"	1269	1256	0.92
25	A"	1097	1086	2.47
26	A"	944	935	0.20
27	A"	904	895	2.11
28	A"	558	552	0.00
29	A"	217	215	0.02
30	A"	182	180	4.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.405	-2.190	0.000
C2	0.027	-1.084	0.000
C3	-0.438	0.308	0.000
C4	0.027	1.033	1.280
C5	0.027	1.033	-1.280
H6	-1.544	0.271	0.000
H7	-0.372	2.060	1.289
H8	-0.324	0.514	2.184
H9	1.126	1.087	1.318
H10	-0.372	2.060	-1.289
H11	-0.324	0.514	-2.184
H12	1.126	1.087	-1.318

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1692	2.6371	3.4887	3.4887	3.1396	4.5086	3.5516	3.6052	4.5086	3.5516	3.6052
C2	1.1692		1.4680	2.4740	2.4740	2.0743	3.4211	2.7289	2.7676	3.4211	2.7289	2.7676
C3	2.6371	1.4680		1.5427	1.5427	1.1063	2.1756	2.1970	2.1885	2.1756	2.1970	2.1885
C4	3.4887	2.4740	1.5427		2.5602	2.1647	1.1014	1.1001	1.1012	2.7951	3.5207	2.8215
C5	3.4887	2.4740	1.5427	2.5602		2.1647	2.7951	3.5207	2.8215	1.1014	1.1001	1.1012
H6	3.1396	2.0743	1.1063	2.1647	2.1647		2.4971	2.5138	3.0872	2.4971	2.5138	3.0872
H7	4.5086	3.4211	2.1756	1.1014	2.7951	2.4971		1.7874	1.7858	2.5777	3.8021	3.1596
H8	3.5516	2.7289	2.1970	1.1001	3.5207	2.5138	1.7874		1.7836	3.8021	4.3687	3.8335
H9	3.6052	2.7676	2.1885	1.1012	2.8215	3.0872	1.7858	1.7836		3.1596	3.8335	2.6357
H10	4.5086	3.4211	2.1756	2.7951	1.1014	2.4971	2.5777	3.8021	3.1596		1.7874	1.7858
H11	3.5516	2.7289	2.1970	3.5207	1.1001	2.5138	3.8021	4.3687	3.8335	1.7874		1.7836
H12	3.6052	2.7676	2.1885	2.8215	1.1012	3.0872	3.1596	3.8335	2.6357	1.7858	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.563	C2	C3	C4	110.496
C2	C3	C5	110.496	C2	C3	H6	106.523
C3	C4	H7	109.608	C3	C4	H8	111.369
C3	C4	H9	110.630	C3	C5	H10	109.608
C3	C5	H11	111.369	C3	C5	H12	110.630
C4	C3	C5	112.159	C4	C3	H6	108.482
C5	C3	H6	108.482	H7	C4	H8	108.571
H7	C4	H9	108.341	H8	C4	H9	108.242
H10	C5	H11	108.571	H10	C5	H12	108.341
H11	C5	H12	108.242

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.360
2	C	0.316
3	C	-0.144
4	C	-0.412
5	C	-0.412
6	H	0.142
7	H	0.136
8	H	0.150
9	H	0.149
10	H	0.136
11	H	0.150
12	H	0.149

	x	y	z	Total
	-1.099	3.738	0.000	3.896
CHELPG
AIM
ESP

	x	y	z
x	5.919	-0.621	0.000
y	-0.621	8.610	0.000
z	0.000	0.000	6.673

<r²>	129.630
(<r²>)^1/2	11.386

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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