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	hartrees
Energy at 0K	-210.039856
Energy at 298.15K	-210.047438
HF Energy	-210.039856
Nuclear repulsion energy	159.907159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2957	57.45
2	A'	3264	2952	66.50
3	A'	3216	2908	3.25
4	A'	3196	2890	23.89
5	A'	2588	2341	14.70
6	A'	1644	1487	10.68
7	A'	1634	1478	6.68
8	A'	1564	1414	3.14
9	A'	1483	1342	8.92
10	A'	1299	1174	3.26
11	A'	1230	1112	5.82
12	A'	989	894	0.45
13	A'	813	735	3.14
14	A'	602	545	1.61
15	A'	380	343	0.45
16	A'	314	284	1.77
17	A'	244	221	2.47
18	A"	3265	2953	26.21
19	A"	3256	2944	0.80
20	A"	3191	2886	27.34
21	A"	1623	1467	3.63
22	A"	1621	1466	0.02
23	A"	1543	1395	2.10
24	A"	1455	1316	0.21
25	A"	1225	1108	1.84
26	A"	1047	947	0.26
27	A"	1018	921	1.27
28	A"	633	572	0.02
29	A"	245	222	0.01
30	A"	212	192	6.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.394	-2.160	0.000
C2	0.029	-1.090	0.000
C3	-0.437	0.310	0.000
C4	0.029	1.024	1.274
C5	0.029	1.024	-1.274
H6	-1.521	0.268	0.000
H7	-0.356	2.037	1.289
H8	-0.323	0.515	2.163
H9	1.111	1.071	1.318
H10	-0.356	2.037	-1.289
H11	-0.323	0.515	-2.163
H12	1.111	1.071	-1.318

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1298	2.6063	3.4485	3.4485	3.0921	4.4539	3.5133	3.5628	4.4539	3.5133	3.5628
C2	1.1298		1.4765	2.4685	2.4685	2.0614	3.4045	2.7161	2.7534	3.4045	2.7161	2.7534
C3	2.6063	1.4765		1.5329	1.5329	1.0849	2.1560	2.1753	2.1711	2.1560	2.1753	2.1711
C4	3.4485	2.4685	1.5329		2.5480	2.1446	1.0841	1.0830	1.0838	2.7824	3.4920	2.8089
C5	3.4485	2.4685	1.5329	2.5480		2.1446	2.7824	3.4920	2.8089	1.0841	1.0830	1.0838
H6	3.0921	2.0614	1.0849	2.1446	2.1446		2.4797	2.4851	3.0517	2.4797	2.4851	3.0517
H7	4.4539	3.4045	2.1560	1.0841	2.7824	2.4797		1.7559	1.7566	2.5772	3.7723	3.1429
H8	3.5133	2.7161	2.1753	1.0830	3.4920	2.4851	1.7559		1.7548	3.7723	4.3254	3.8051
H9	3.5628	2.7534	2.1711	1.0838	2.8089	3.0517	1.7566	1.7548		3.1429	3.8051	2.6355
H10	4.4539	3.4045	2.1560	2.7824	1.0841	2.4797	2.5772	3.7723	3.1429		1.7559	1.7566
H11	3.5133	2.7161	2.1753	3.4920	1.0830	2.4851	3.7723	4.3254	3.8051	1.7559		1.7548
H12	3.5628	2.7534	2.1711	2.8089	1.0838	3.0517	3.1429	3.8051	2.6355	1.7566	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.610	C2	C3	C4	110.206
C2	C3	C5	110.206	C2	C3	H6	106.171
C3	C4	H7	109.759	C3	C4	H8	111.362
C3	C4	H9	110.967	C3	C5	H10	109.759
C3	C5	H11	111.362	C3	C5	H12	110.967
C4	C3	C5	112.424	C4	C3	H6	108.809
C5	C3	H6	108.809	H7	C4	H8	108.244
H7	C4	H9	108.244	H8	C4	H9	108.164
H10	C5	H11	108.244	H10	C5	H12	108.244
H11	C5	H12	108.164

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

using model chemistry: HF/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	-0.339
2	C	0.184
3	C	-0.275
4	C	-0.597
5	C	-0.597
6	H	0.255
7	H	0.223
8	H	0.234
9	H	0.227
10	H	0.223
11	H	0.234
12	H	0.227

	x	y	z	Total
	-1.216	4.040	0.000	4.219
CHELPG
AIM
ESP

	x	y	z
x	5.619	-0.563	0.000
y	-0.563	7.840	0.000
z	0.000	0.000	6.168

<r²>	128.405
(<r²>)^1/2	11.332

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

using model chemistry: HF/6-311G*

States and conformations

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