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	hartrees
Energy at 0K	-211.338458
Energy at 298.15K	-211.345725
HF Energy	-211.338458
Nuclear repulsion energy	158.944728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3038	14.92
2	A'	3164	3032	26.14
3	A'	3072	2944	15.71
4	A'	3069	2941	4.04
5	A'	2385	2285	10.11
6	A'	1489	1427	8.95
7	A'	1477	1415	9.69
8	A'	1407	1348	2.47
9	A'	1343	1287	7.70
10	A'	1193	1144	3.52
11	A'	1122	1075	4.89
12	A'	947	907	0.97
13	A'	787	754	0.67
14	A'	555	532	1.21
15	A'	352	337	0.14
16	A'	287	275	0.79
17	A'	221	212	1.68
18	A"	3170	3038	9.57
19	A"	3161	3030	0.27
20	A"	3071	2943	15.95
21	A"	1466	1405	3.32
22	A"	1463	1402	0.70
23	A"	1387	1329	3.33
24	A"	1319	1264	0.62
25	A"	1147	1099	2.59
26	A"	976	936	0.47
27	A"	934	895	2.34
28	A"	577	552	0.06
29	A"	227	218	0.02
30	A"	189	181	3.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.401	-2.179	0.000
C2	0.027	-1.081	0.000
C3	-0.435	0.312	0.000
C4	0.027	1.027	1.273
C5	0.027	1.027	-1.273
H6	-1.537	0.267	0.000
H7	-0.369	2.052	1.286
H8	-0.326	0.508	2.174
H9	1.124	1.080	1.314
H10	-0.369	2.052	-1.286
H11	-0.326	0.508	-2.174
H12	1.124	1.080	-1.314

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1597	2.6273	3.4701	3.4701	3.1203	4.4892	3.5323	3.5875	4.4892	3.5323	3.5875
C2	1.1597		1.4676	2.4632	2.4632	2.0644	3.4106	2.7163	2.7571	3.4106	2.7163	2.7571
C3	2.6273	1.4676		1.5316	1.5316	1.1029	2.1653	2.1858	2.1784	2.1653	2.1858	2.1784
C4	3.4701	2.4632	1.5316		2.5466	2.1548	1.0990	1.0979	1.0991	2.7855	3.5042	2.8111
C5	3.4701	2.4632	1.5316	2.5466		2.1548	2.7855	3.5042	2.8111	1.0990	1.0979	1.0991
H6	3.1203	2.0644	1.1029	2.1548	2.1548		2.4914	2.5002	3.0766	2.4914	2.5002	3.0766
H7	4.4892	3.4106	2.1653	1.0990	2.7855	2.4914		1.7819	1.7816	2.5726	3.7897	3.1523
H8	3.5323	2.7163	2.1858	1.0979	3.5042	2.5002	1.7819		1.7798	3.7897	4.3484	3.8208
H9	3.5875	2.7571	2.1784	1.0991	2.8111	3.0766	1.7816	1.7798		3.1523	3.8208	2.6287
H10	4.4892	3.4106	2.1653	2.7855	1.0990	2.4914	2.5726	3.7897	3.1523		1.7819	1.7816
H11	3.5323	2.7163	2.1858	3.5042	1.0979	2.5002	3.7897	4.3484	3.8208	1.7819		1.7798
H12	3.5875	2.7571	2.1784	2.8111	1.0991	3.0766	3.1523	3.8208	2.6287	1.7816	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.497	C2	C3	C4	110.409
C2	C3	C5	110.409	C2	C3	H6	105.979
C3	C4	H7	109.708	C3	C4	H8	111.389
C3	C4	H9	110.732	C3	C5	H10	109.708
C3	C5	H11	111.389	C3	C5	H12	110.732
C4	C3	C5	112.478	C4	C3	H6	108.661
C5	C3	H6	108.661	H7	C4	H8	108.406
H7	C4	H9	108.304	H8	C4	H9	108.213
H10	C5	H11	108.406	H10	C5	H12	108.304
H11	C5	H12	108.213

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.150
2	C	-0.009
3	C	-0.197
4	C	-0.033
5	C	-0.033
6	H	0.075
7	H	0.050
8	H	0.062
9	H	0.061
10	H	0.050
11	H	0.062
12	H	0.061

	x	y	z	Total
	-1.102	3.747	0.000	3.905
CHELPG
AIM
ESP

	x	y	z
x	5.765	-0.576	0.000
y	-0.576	8.237	0.000
z	0.000	0.000	6.496

<r²>	128.663
(<r²>)^1/2	11.343

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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