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	hartrees
Energy at 0K	-211.152140
Energy at 298.15K	-211.159273
HF Energy	-211.152140
Nuclear repulsion energy	158.324458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3037	19.65
2	A'	3059	3031	34.14
3	A'	2981	2954	17.05
4	A'	2960	2933	3.97
5	A'	2267	2246	7.67
6	A'	1463	1450	11.40
7	A'	1452	1438	10.42
8	A'	1370	1358	3.57
9	A'	1301	1289	4.85
10	A'	1154	1144	3.40
11	A'	1089	1079	4.15
12	A'	910	902	1.48
13	A'	758	751	0.34
14	A'	539	534	1.12
15	A'	342	339	0.14
16	A'	275	273	0.74
17	A'	213	211	1.55
18	A"	3064	3036	13.16
19	A"	3055	3027	0.19
20	A"	2979	2952	15.81
21	A"	1441	1427	2.77
22	A"	1438	1425	2.10
23	A"	1349	1337	5.63
24	A"	1271	1259	0.54
25	A"	1096	1086	3.03
26	A"	944	936	0.12
27	A"	908	900	2.39
28	A"	560	555	0.09
29	A"	220	218	0.02
30	A"	183	181	3.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.187	0.000
C2	0.026	-1.085	0.000
C3	-0.437	0.307	0.000
C4	0.026	1.032	1.280
C5	0.026	1.032	-1.280
H6	-1.541	0.267	0.000
H7	-0.374	2.057	1.290
H8	-0.324	0.513	2.184
H9	1.124	1.088	1.319
H10	-0.374	2.057	-1.290
H11	-0.324	0.513	-2.184
H12	1.124	1.088	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1661	2.6330	3.4853	3.4853	3.1330	4.5040	3.5488	3.6028	4.5040	3.5488	3.6028
C2	1.1661		1.4669	2.4739	2.4739	2.0698	3.4198	2.7284	2.7685	3.4198	2.7284	2.7685
C3	2.6330	1.4669		1.5422	1.5422	1.1054	2.1747	2.1961	2.1873	2.1747	2.1961	2.1873
C4	3.4853	2.4739	1.5422		2.5606	2.1634	1.1003	1.0990	1.1001	2.7956	3.5200	2.8222
C5	3.4853	2.4739	1.5422	2.5606		2.1634	2.7956	3.5200	2.8222	1.1003	1.0990	1.1001
H6	3.1330	2.0698	1.1054	2.1634	2.1634		2.4961	2.5117	3.0848	2.4961	2.5117	3.0848
H7	4.5040	3.4198	2.1747	1.1003	2.7956	2.4961		1.7847	1.7842	2.5793	3.8012	3.1602
H8	3.5488	2.7284	2.1961	1.0990	3.5200	2.5117	1.7847		1.7821	3.8012	4.3670	3.8334
H9	3.6028	2.7685	2.1873	1.1001	2.8222	3.0848	1.7842	1.7821		3.1602	3.8334	2.6378
H10	4.5040	3.4198	2.1747	2.7956	1.1003	2.4961	2.5793	3.8012	3.1602		1.7847	1.7842
H11	3.5488	2.7284	2.1961	3.5200	1.0990	2.5117	3.8012	4.3670	3.8334	1.7847		1.7821
H12	3.6028	2.7685	2.1873	2.8222	1.1001	3.0848	3.1602	3.8334	2.6378	1.7842	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.365	C2	C3	C4	110.573
C2	C3	C5	110.573	C2	C3	H6	106.304
C3	C4	H7	109.634	C3	C4	H8	111.393
C3	C4	H9	110.625	C3	C5	H10	109.634
C3	C5	H11	111.393	C3	C5	H12	110.625
C4	C3	C5	112.231	C4	C3	H6	108.468
C5	C3	H6	108.468	H7	C4	H8	108.488
H7	C4	H9	108.362	H8	C4	H9	108.259
H10	C5	H11	108.488	H10	C5	H12	108.362
H11	C5	H12	108.259

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

using model chemistry: PBEPBE/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	-0.238
2	C	0.104
3	C	-0.257
4	C	-0.304
5	C	-0.304
6	H	0.176
7	H	0.130
8	H	0.143
9	H	0.139
10	H	0.130
11	H	0.143
12	H	0.139

	x	y	z	Total
	-1.123	3.762	0.000	3.926
CHELPG
AIM
ESP

	x	y	z
x	6.151	-0.633	0.000
y	-0.633	8.876	0.000
z	0.000	0.000	6.975

<r²>	129.892
(<r²>)^1/2	11.397

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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