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	hartrees
Energy at 0K	-211.459575
Energy at 298.15K	-211.466844
HF Energy	-211.459575
Nuclear repulsion energy	159.097066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3012	21.95
2	A'	3115	3007	36.76
3	A'	3045	2940	17.09
4	A'	3033	2928	3.08
5	A'	2355	2273	10.59
6	A'	1515	1463	11.25
7	A'	1506	1454	9.27
8	A'	1432	1382	3.12
9	A'	1357	1310	5.75
10	A'	1196	1155	3.42
11	A'	1134	1095	4.66
12	A'	924	892	0.47
13	A'	769	743	0.57
14	A'	556	537	1.18
15	A'	355	343	0.23
16	A'	284	274	1.06
17	A'	221	213	1.89
18	A"	3119	3011	14.44
19	A"	3110	3002	0.29
20	A"	3042	2937	15.97
21	A"	1495	1443	4.02
22	A"	1493	1442	0.66
23	A"	1410	1362	4.10
24	A"	1328	1282	0.31
25	A"	1126	1087	3.43
26	A"	973	939	0.01
27	A"	946	913	1.64
28	A"	579	559	0.07
29	A"	225	217	0.02
30	A"	191	184	4.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.398	-2.176	0.000
C2	0.027	-1.085	0.000
C3	-0.434	0.307	0.000
C4	0.027	1.029	1.278
C5	0.027	1.029	-1.278
H6	-1.528	0.267	0.000
H7	-0.368	2.046	1.287
H8	-0.323	0.514	2.172
H9	1.117	1.084	1.319
H10	-0.368	2.046	-1.287
H11	-0.323	0.514	-2.172
H12	1.117	1.084	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1518	2.6190	3.4697	3.4697	3.1108	4.4796	3.5318	3.5886	4.4796	3.5318	3.5886
C2	1.1518		1.4672	2.4702	2.4702	2.0611	3.4085	2.7201	2.7621	3.4085	2.7201	2.7621
C3	2.6190	1.4672		1.5381	1.5381	1.0949	2.1641	2.1849	2.1784	2.1641	2.1849	2.1784
C4	3.4697	2.4702	1.5381		2.5552	2.1524	1.0913	1.0902	1.0912	2.7875	3.5057	2.8159
C5	3.4697	2.4702	1.5381	2.5552		2.1524	2.7875	3.5057	2.8159	1.0913	1.0902	1.0912
H6	3.1108	2.0611	1.0949	2.1524	2.1524		2.4834	2.4965	3.0660	2.4834	2.4965	3.0660
H7	4.4796	3.4085	2.1641	1.0913	2.7875	2.4834		1.7697	1.7697	2.5748	3.7840	3.1499
H8	3.5318	2.7201	2.1849	1.0902	3.5057	2.4965	1.7697		1.7680	3.7840	4.3447	3.8189
H9	3.5886	2.7621	2.1784	1.0912	2.8159	3.0660	1.7697	1.7680		3.1499	3.8189	2.6372
H10	4.4796	3.4085	2.1641	2.7875	1.0913	2.4834	2.5748	3.7840	3.1499		1.7697	1.7697
H11	3.5318	2.7201	2.1849	3.5057	1.0902	2.4965	3.7840	4.3447	3.8189	1.7697		1.7680
H12	3.5886	2.7621	2.1784	2.8159	1.0912	3.0660	3.1499	3.8189	2.6372	1.7697	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.549	C2	C3	C4	110.539
C2	C3	C5	110.539	C2	C3	H6	106.203
C3	C4	H7	109.612	C3	C4	H8	111.328
C3	C4	H9	110.748	C3	C5	H10	109.612
C3	C5	H11	111.328	C3	C5	H12	110.748
C4	C3	C5	112.334	C4	C3	H6	108.497
C5	C3	H6	108.497	H7	C4	H8	108.429
H7	C4	H9	108.354	H8	C4	H9	108.287
H10	C5	H11	108.429	H10	C5	H12	108.354
H11	C5	H12	108.287

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

using model chemistry: B3LYP/TZVP

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	-0.109
2	C	-0.029
3	C	-0.116
4	C	-0.362
5	C	-0.362
6	H	0.164
7	H	0.136
8	H	0.142
9	H	0.129
10	H	0.136
11	H	0.142
12	H	0.129

	x	y	z	Total
	-1.181	3.962	0.000	4.134
CHELPG
AIM
ESP

	x	y	z
x	6.341	-0.617	0.000
y	-0.617	8.984	0.000
z	0.000	0.000	7.036

<r²>	129.306
(<r²>)^1/2	11.371

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

using model chemistry: B3LYP/TZVP

States and conformations

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