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	hartrees
Energy at 0K	-210.198329
Energy at 298.15K	-210.205448
HF Energy	-210.198329
Nuclear repulsion energy	159.880428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3040	6.61
2	A'	3079	3029	13.28
3	A'	2990	2942	10.39
4	A'	2966	2918	1.92
5	A'	2318	2280	10.87
6	A'	1437	1414	10.57
7	A'	1423	1400	12.42
8	A'	1345	1323	5.48
9	A'	1291	1270	5.34
10	A'	1155	1137	2.00
11	A'	1077	1060	4.47
12	A'	934	919	3.40
13	A'	783	771	0.48
14	A'	543	535	1.45
15	A'	339	333	0.18
16	A'	276	272	0.79
17	A'	212	209	2.07
18	A"	3089	3040	5.58
19	A"	3077	3028	0.00
20	A"	2989	2941	8.00
21	A"	1410	1388	4.49
22	A"	1406	1384	0.77
23	A"	1323	1302	10.41
24	A"	1257	1237	0.26
25	A"	1122	1104	1.31
26	A"	946	930	0.71
27	A"	892	878	3.30
28	A"	562	553	0.02
29	A"	222	219	0.03
30	A"	178	175	4.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.164	0.000
C2	0.024	-1.068	0.000
C3	-0.441	0.303	0.000
C4	0.024	1.019	1.257
C5	0.024	1.019	-1.257
H6	-1.548	0.264	0.000
H7	-0.368	2.048	1.265
H8	-0.316	0.506	2.169
H9	1.125	1.070	1.283
H10	-0.368	2.048	-1.265
H11	-0.316	0.506	-2.169
H12	1.125	1.070	-1.283

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1620	2.6092	3.4434	3.4434	3.1191	4.4664	3.5153	3.5523	4.4664	3.5153	3.5523
C2	1.1620		1.4472	2.4357	2.4357	2.0606	3.3859	2.7010	2.7257	3.3859	2.7010	2.7257
C3	2.6092	1.4472		1.5196	1.5196	1.1079	2.1571	2.1820	2.1652	2.1571	2.1820	2.1652
C4	3.4434	2.4357	1.5196		2.5140	2.1500	1.1020	1.1005	1.1022	2.7523	3.4809	2.7689
C5	3.4434	2.4357	1.5196	2.5140		2.1500	2.7523	3.4809	2.7689	1.1020	1.1005	1.1022
H6	3.1191	2.0606	1.1079	2.1500	2.1500		2.4855	2.5062	3.0730	2.4855	2.5062	3.0730
H7	4.4664	3.3859	2.1571	1.1020	2.7523	2.4855		1.7889	1.7849	2.5302	3.7651	3.1111
H8	3.5153	2.7010	2.1820	1.1005	3.4809	2.5062	1.7889		1.7835	3.7651	4.3380	3.7834
H9	3.5523	2.7257	2.1652	1.1022	2.7689	3.0730	1.7849	1.7835		3.1111	3.7834	2.5664
H10	4.4664	3.3859	2.1571	2.7523	1.1020	2.4855	2.5302	3.7651	3.1111		1.7889	1.7849
H11	3.5153	2.7010	2.1820	3.4809	1.1005	2.5062	3.7651	4.3380	3.7834	1.7889		1.7835
H12	3.5523	2.7257	2.1652	2.7689	1.1022	3.0730	3.1111	3.7834	2.5664	1.7849	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.377	C2	C3	C4	110.345
C2	C3	C5	110.345	C2	C3	H6	106.748
C3	C4	H7	109.716	C3	C4	H8	111.786
C3	C4	H9	110.338	C3	C5	H10	109.716
C3	C5	H11	111.786	C3	C5	H12	110.338
C4	C3	C5	111.626	C4	C3	H6	108.814
C5	C3	H6	108.814	H7	C4	H8	108.634
H7	C4	H9	108.142	H8	C4	H9	108.130
H10	C5	H11	108.634	H10	C5	H12	108.142
H11	C5	H12	108.130

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

using model chemistry: LSDA/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	-0.299
2	C	0.255
3	C	-0.157
4	C	-0.483
5	C	-0.483
6	H	0.166
7	H	0.158
8	H	0.173
9	H	0.170
10	H	0.158
11	H	0.173
12	H	0.170

	x	y	z	Total
	-1.139	3.779	0.000	3.947
CHELPG
AIM
ESP

	x	y	z
x	5.944	-0.625	0.000
y	-0.625	8.526	0.000
z	0.000	0.000	6.630

<r²>	126.927
(<r²>)^1/2	11.266

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

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

States and conformations

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