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	hartrees
Energy at 0K	-211.340935
Energy at 298.15K	-211.348066
HF Energy	-211.340935
Nuclear repulsion energy	157.698948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3027	28.05
2	A'	3034	3022	43.35
3	A'	2968	2957	19.32
4	A'	2943	2931	5.59
5	A'	2250	2241	6.23
6	A'	1478	1472	10.28
7	A'	1467	1461	8.39
8	A'	1388	1383	2.18
9	A'	1312	1307	5.07
10	A'	1156	1151	3.50
11	A'	1099	1094	3.80
12	A'	890	887	0.59
13	A'	743	740	0.39
14	A'	537	535	1.08
15	A'	345	344	0.17
16	A'	275	274	0.85
17	A'	214	213	1.57
18	A"	3037	3026	16.76
19	A"	3029	3017	0.63
20	A"	2965	2954	18.72
21	A"	1457	1452	1.80
22	A"	1455	1449	2.44
23	A"	1367	1362	2.92
24	A"	1283	1278	0.75
25	A"	1080	1076	3.41
26	A"	939	935	0.06
27	A"	917	913	1.57
28	A"	558	556	0.09
29	A"	219	218	0.01
30	A"	185	184	3.98

Atom	x (Å)	y (Å)	z (Å)
N1	0.404	-2.195	0.000
C2	0.027	-1.093	0.000
C3	-0.436	0.307	0.000
C4	0.027	1.038	1.290
C5	0.027	1.038	-1.290
H6	-1.539	0.271	0.000
H7	-0.375	2.061	1.299
H8	-0.326	0.519	2.191
H9	1.123	1.096	1.333
H10	-0.375	2.061	-1.299
H11	-0.326	0.519	-2.191
H12	1.123	1.096	-1.333

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1652	2.6399	3.5023	3.5023	3.1396	4.5183	3.5636	3.6230	4.5183	3.5636	3.6230
C2	1.1652		1.4748	2.4917	2.4917	2.0764	3.4351	2.7426	2.7874	3.4351	2.7426	2.7874
C3	2.6399	1.4748		1.5538	1.5538	1.1033	2.1838	2.2037	2.1978	2.1838	2.2037	2.1978
C4	3.5023	2.4917	1.5538		2.5808	2.1694	1.0990	1.0978	1.0987	2.8132	3.5374	2.8438
C5	3.5023	2.4917	1.5538	2.5808		2.1694	2.8132	3.5374	2.8438	1.0990	1.0978	1.0987
H6	3.1396	2.0764	1.1033	2.1694	2.1694		2.4999	2.5164	3.0894	2.4999	2.5164	3.0894
H7	4.5183	3.4351	2.1838	1.0990	2.8132	2.4999		1.7823	1.7827	2.5986	3.8161	3.1789
H8	3.5636	2.7426	2.2037	1.0978	3.5374	2.5164	1.7823		1.7801	3.8161	4.3815	3.8535
H9	3.6230	2.7874	2.1978	1.0987	2.8438	3.0894	1.7827	1.7801		3.1789	3.8535	2.6658
H10	4.5183	3.4351	2.1838	2.8132	1.0990	2.4999	2.5986	3.8161	3.1789		1.7823	1.7827
H11	3.5636	2.7426	2.2037	3.5374	1.0978	2.5164	3.8161	4.3815	3.8535	1.7823		1.7801
H12	3.6230	2.7874	2.1978	2.8438	1.0987	3.0894	3.1789	3.8535	2.6658	1.7827	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.408	C2	C3	C4	110.690
C2	C3	C5	110.690	C2	C3	H6	106.404
C3	C4	H7	109.624	C3	C4	H8	111.256
C3	C4	H9	110.734	C3	C5	H10	109.624
C3	C5	H11	111.256	C3	C5	H12	110.734
C4	C3	C5	112.294	C4	C3	H6	108.263
C5	C3	H6	108.263	H7	C4	H8	108.453
H7	C4	H9	108.420	H8	C4	H9	108.275
H10	C5	H11	108.453	H10	C5	H12	108.420
H11	C5	H12	108.275

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

using model chemistry: BLYP/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	-0.199
2	C	0.044
3	C	-0.184
4	C	-0.259
5	C	-0.259
6	H	0.151
7	H	0.111
8	H	0.123
9	H	0.119
10	H	0.111
11	H	0.123
12	H	0.119

	x	y	z	Total
	-1.118	3.746	0.000	3.910
CHELPG
AIM
ESP

	x	y	z
x	6.160	-0.623	0.000
y	-0.623	8.883	0.000
z	0.000	0.000	7.008

<r²>	131.172
(<r²>)^1/2	11.453

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

using model chemistry: BLYP/6-311G**

States and conformations

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