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	hartrees
Energy at 0K	-209.947381
Energy at 298.15K	-209.954705
HF Energy	-209.947381
Nuclear repulsion energy	157.712829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3051	18.72
2	A'	3073	3045	24.99
3	A'	2994	2967	13.34
4	A'	2988	2960	1.84
5	A'	2251	2230	3.12
6	A'	1526	1512	15.10
7	A'	1518	1504	11.32
8	A'	1418	1405	6.22
9	A'	1339	1327	2.08
10	A'	1180	1169	5.57
11	A'	1130	1120	10.19
12	A'	912	904	1.93
13	A'	764	757	0.33
14	A'	576	571	1.64
15	A'	353	349	0.14
16	A'	292	289	0.65
17	A'	233	230	0.72
18	A"	3077	3049	11.45
19	A"	3069	3041	1.09
20	A"	2991	2964	12.87
21	A"	1504	1491	0.69
22	A"	1504	1490	5.26
23	A"	1400	1387	10.36
24	A"	1294	1282	0.25
25	A"	1102	1092	4.21
26	A"	966	957	0.27
27	A"	940	932	4.31
28	A"	603	598	0.64
29	A"	230	228	0.04
30	A"	208	206	2.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.154	-2.227	0.000
C2	-0.111	-1.079	0.000
C3	-0.420	0.355	0.000
C4	0.154	1.026	1.280
C5	0.154	1.026	-1.280
H6	-1.523	0.465	0.000
H7	-0.105	2.098	1.276
H8	-0.259	0.560	2.189
H9	1.253	0.924	1.293
H10	-0.105	2.098	-1.276
H11	-0.259	0.560	-2.189
H12	1.253	0.924	-1.293

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1782	2.6457	3.4954	3.4954	3.1718	4.5172	3.5680	3.5793	4.5172	3.5680	3.5793
C2	1.1782		1.4675	2.4774	2.4774	2.0924	3.4240	2.7388	2.7470	3.4240	2.7388	2.7470
C3	2.6457	1.4675		1.5546	1.5546	1.1081	2.1828	2.2047	2.1898	2.1828	2.2047	2.1898
C4	3.4954	2.4774	1.5546		2.5591	2.1829	1.1037	1.1026	1.1032	2.7835	3.5243	2.7992
C5	3.4954	2.4774	1.5546	2.5591		2.1829	2.7835	3.5243	2.7992	1.1037	1.1026	1.1032
H6	3.1718	2.0924	1.1081	2.1829	2.1829		2.5110	2.5297	3.0965	2.5110	2.5297	3.0965
H7	4.5172	3.4240	2.1828	1.1037	2.7835	2.5110		1.7959	1.7953	2.5516	3.7944	3.1340
H8	3.5680	2.7388	2.2047	1.1026	3.5243	2.5297	1.7959		1.7950	3.7944	4.3786	3.8140
H9	3.5793	2.7470	2.1898	1.1032	2.7992	3.0965	1.7953	1.7950		3.1340	3.8140	2.5863
H10	4.5172	3.4240	2.1828	2.7835	1.1037	2.5110	2.5516	3.7944	3.1340		1.7959	1.7953
H11	3.5680	2.7388	2.2047	3.5243	1.1026	2.5297	3.7944	4.3786	3.8140	1.7959		1.7950
H12	3.5793	2.7470	2.1898	2.7992	1.1032	3.0965	3.1340	3.8140	2.5863	1.7953	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.166	C2	C3	C4	110.091
C2	C3	C5	110.091	C2	C3	H6	107.845
C3	C4	H7	109.224	C3	C4	H8	111.001
C3	C4	H9	109.794	C3	C5	H10	109.224
C3	C5	H11	111.001	C3	C5	H12	109.794
C4	C3	C5	110.791	C4	C3	H6	108.978
C5	C3	H6	108.978	H7	C4	H8	108.980
H7	C4	H9	108.874	H8	C4	H9	108.932
H10	C5	H11	108.980	H10	C5	H12	108.874
H11	C5	H12	108.932

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

using model chemistry: PBEPBE/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	-0.485
2	C	0.398
3	C	-0.382
4	C	-0.557
5	C	-0.557
6	H	0.263
7	H	0.214
8	H	0.224
9	H	0.222
10	H	0.214
11	H	0.224
12	H	0.222

	x	y	z	Total
	-0.602	3.620	0.000	3.670
CHELPG
AIM
ESP

	x	y	z
x	5.120	-0.356	0.000
y	-0.356	7.864	0.000
z	0.000	0.000	5.789

<r²>	129.989
(<r²>)^1/2	11.401

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

using model chemistry: PBEPBE/3-21G

States and conformations

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