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	hartrees
Energy at 0K	-209.917588
Energy at 298.15K	-209.925045
HF Energy	-209.753040
Nuclear repulsion energy	158.231084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3164	23.71
2	A'	3158	3158	27.47
3	A'	3092	3092	3.21
4	A'	3085	3085	11.09
5	A'	2265	2265	0.17
6	A'	1593	1593	13.40
7	A'	1586	1586	8.63
8	A'	1490	1490	4.90
9	A'	1407	1407	2.61
10	A'	1233	1233	4.37
11	A'	1184	1184	9.28
12	A'	930	930	0.56
13	A'	774	774	0.41
14	A'	586	586	1.63
15	A'	368	368	0.16
16	A'	303	303	0.78
17	A'	240	240	0.87
18	A"	3161	3161	11.86
19	A"	3154	3154	1.50
20	A"	3083	3083	13.41
21	A"	1574	1574	4.78
22	A"	1574	1574	0.02
23	A"	1472	1472	6.87
24	A"	1365	1365	0.16
25	A"	1145	1145	3.53
26	A"	1001	1001	1.30
27	A"	979	979	2.20
28	A"	612	612	0.52
29	A"	240	240	0.04
30	A"	215	215	2.72

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.224	0.000
C2	-0.107	-1.081	0.000
C3	-0.417	0.355	0.000
C4	0.153	1.025	1.277
C5	0.153	1.025	-1.277
H6	-1.508	0.462	0.000
H7	-0.109	2.087	1.276
H8	-0.256	0.561	2.178
H9	1.241	0.930	1.293
H10	-0.109	2.087	-1.276
H11	-0.256	0.561	-2.178
H12	1.241	0.930	-1.293

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1726	2.6412	3.4913	3.4913	3.1581	4.5031	3.5591	3.5784	4.5031	3.5591	3.5784
C2	1.1726		1.4686	2.4767	2.4767	2.0837	3.4146	2.7313	2.7447	3.4146	2.7313	2.7447
C3	2.6412	1.4686		1.5512	1.5512	1.0959	2.1731	2.1935	2.1803	2.1731	2.1935	2.1803
C4	3.4913	2.4767	1.5512		2.5545	2.1697	1.0932	1.0923	1.0928	2.7774	3.5099	2.7925
C5	3.4913	2.4767	1.5512	2.5545		2.1697	2.7774	3.5099	2.7925	1.0932	1.0923	1.0928
H6	3.1581	2.0837	1.0959	2.1697	2.1697		2.4949	2.5141	3.0740	2.4949	2.5141	3.0740
H7	4.5031	3.4146	2.1731	1.0932	2.7774	2.4949		1.7781	1.7781	2.5518	3.7784	3.1239
H8	3.5591	2.7313	2.1935	1.0923	3.5099	2.5141	1.7781		1.7779	3.7784	4.3555	3.7975
H9	3.5784	2.7447	2.1803	1.0928	2.7925	3.0740	1.7781	1.7779		3.1239	3.7975	2.5852
H10	4.5031	3.4146	2.1731	2.7774	1.0932	2.4949	2.5518	3.7784	3.1239		1.7781	1.7781
H11	3.5591	2.7313	2.1935	3.5099	1.0923	2.5141	3.7784	4.3555	3.7975	1.7781		1.7779
H12	3.5784	2.7447	2.1803	2.7925	1.0928	3.0740	3.1239	3.7975	2.5852	1.7781	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.363	C2	C3	C4	110.172
C2	C3	C5	110.172	C2	C3	H6	107.800
C3	C4	H7	109.298	C3	C4	H8	110.957
C3	C4	H9	109.890	C3	C5	H10	109.298
C3	C5	H11	110.957	C3	C5	H12	109.890
C4	C3	C5	110.856	C4	C3	H6	108.884
C5	C3	H6	108.884	H7	C4	H8	108.893
H7	C4	H9	108.857	H8	C4	H9	108.907
H10	C5	H11	108.893	H10	C5	H12	108.857
H11	C5	H12	108.907

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

using model chemistry: B2PLYP/3-21G

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	-0.463
2	C	0.362
3	C	-0.350
4	C	-0.512
5	C	-0.512
6	H	0.249
7	H	0.199
8	H	0.208
9	H	0.206
10	H	0.199
11	H	0.208
12	H	0.206

	x	y	z	Total
	-0.618	3.624	0.000	3.676
CHELPG
AIM
ESP

	x	y	z
x	4.977	-0.336	0.000
y	-0.336	7.443	0.000
z	0.000	0.000	5.547

<r²>	129.817
(<r²>)^1/2	11.394

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

using model chemistry: B2PLYP/3-21G

States and conformations

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