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	hartrees
Energy at 0K	-36.697597
Energy at 298.15K	-36.704719
HF Energy	-36.697597
Nuclear repulsion energy	85.539514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3031	53.56
2	A'	3131	3023	58.32
3	A'	3066	2961	8.60
4	A'	3055	2950	24.07
5	A'	2334	2254	14.83
6	A'	1510	1458	11.46
7	A'	1500	1449	9.53
8	A'	1422	1374	3.32
9	A'	1339	1293	8.32
10	A'	1182	1142	4.57
11	A'	1115	1077	8.48
12	A'	920	889	0.68
13	A'	762	736	0.79
14	A'	535	517	1.65
15	A'	343	331	0.15
16	A'	277	268	0.51
17	A'	213	206	1.56
18	A"	3135	3027	17.55
19	A"	3126	3019	5.00
20	A"	3053	2948	25.23
21	A"	1490	1439	3.28
22	A"	1488	1437	1.20
23	A"	1403	1354	2.54
24	A"	1312	1267	0.44
25	A"	1123	1085	2.62
26	A"	962	929	0.30
27	A"	930	898	3.30
28	A"	553	534	0.70
29	A"	221	214	0.00
30	A"	183	177	3.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.420	-2.208	0.000
C2	0.026	-1.096	0.000
C3	-0.454	0.318	0.000
C4	0.026	1.041	1.289
C5	0.026	1.041	-1.289
H6	-1.557	0.272	0.000
H7	-0.364	2.073	1.297
H8	-0.328	0.524	2.195
H9	1.128	1.085	1.322
H10	-0.364	2.073	-1.297
H11	-0.328	0.524	-2.195
H12	1.128	1.085	-1.322

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1797	2.6729	3.5178	3.5178	3.1718	4.5418	3.5837	3.6188	4.5418	3.5837	3.6188
C2	1.1797		1.4933	2.4958	2.4958	2.0926	3.4466	2.7511	2.7783	3.4466	2.7511	2.7783
C3	2.6729	1.4933		1.5542	1.5542	1.1035	2.1846	2.2083	2.1998	2.1846	2.2083	2.1998
C4	3.5178	2.4958	1.5542		2.5778	2.1814	1.1034	1.1020	1.1026	2.8117	3.5399	2.8341
C5	3.5178	2.4958	1.5542	2.5778		2.1814	2.8117	3.5399	2.8341	1.1034	1.1020	1.1026
H6	3.1718	2.0926	1.1035	2.1814	2.1814		2.5196	2.5279	3.1007	2.5196	2.5279	3.1007
H7	4.5418	3.4466	2.1846	1.1034	2.8117	2.5196		1.7908	1.7893	2.5946	3.8207	3.1722
H8	3.5837	2.7511	2.2083	1.1020	3.5399	2.5279	1.7908		1.7880	3.8207	4.3900	3.8478
H9	3.6188	2.7783	2.1998	1.1026	2.8341	3.1007	1.7893	1.7880		3.1722	3.8478	2.6443
H10	4.5418	3.4466	2.1846	2.8117	1.1034	2.5196	2.5946	3.8207	3.1722		1.7908	1.7893
H11	3.5837	2.7511	2.2083	3.5399	1.1020	2.5279	3.8207	4.3900	3.8478	1.7908		1.7880
H12	3.6188	2.7783	2.1998	2.8341	1.1026	3.1007	3.1722	3.8478	2.6443	1.7893	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.289	C2	C3	C4	109.949
C2	C3	C5	109.949	C2	C3	H6	106.417
C3	C4	H7	109.405	C3	C4	H8	111.339
C3	C4	H9	110.638	C3	C5	H10	109.405
C3	C5	H11	111.339	C3	C5	H12	110.638
C4	C3	C5	112.053	C4	C3	H6	109.153
C5	C3	H6	109.153	H7	C4	H8	108.586
H7	C4	H9	108.410	H8	C4	H9	108.390
H10	C5	H11	108.586	H10	C5	H12	108.410
H11	C5	H12	108.390

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

using model chemistry: B3LYP/CEP-31G*

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	0.372
2	C	-0.650
3	C	0.093
4	C	-0.511
5	C	-0.511
6	H	0.161
7	H	0.172
8	H	0.189
9	H	0.163
10	H	0.172
11	H	0.189
12	H	0.163

	x	y	z	Total
	-1.199	4.002	0.000	4.178
CHELPG
AIM
ESP

	x	y	z
x	5.623	-0.617	0.000
y	-0.617	8.290	0.000
z	0.000	0.000	6.394

<r²>	107.372
(<r²>)^1/2	10.362

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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