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	hartrees
Energy at 0K	-211.402975
Energy at 298.15K	-211.410166
HF Energy	-211.402975
Nuclear repulsion energy	158.455284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3015	27.17
2	A'	3137	3007	42.10
3	A'	3057	2931	20.29
4	A'	3046	2920	6.01
5	A'	2334	2237	8.35
6	A'	1537	1474	7.67
7	A'	1527	1464	6.25
8	A'	1441	1381	1.29
9	A'	1351	1295	6.19
10	A'	1199	1149	2.69
11	A'	1129	1082	4.50
12	A'	929	891	0.76
13	A'	769	737	0.59
14	A'	546	523	1.21
15	A'	341	327	0.20
16	A'	279	268	0.86
17	A'	217	208	1.97
18	A"	3144	3014	15.67
19	A"	3134	3005	1.52
20	A"	3055	2929	19.89
21	A"	1517	1454	2.10
22	A"	1514	1452	0.96
23	A"	1419	1360	1.16
24	A"	1326	1271	0.78
25	A"	1128	1082	2.29
26	A"	972	932	0.15
27	A"	938	899	2.02
28	A"	565	542	0.12
29	A"	226	216	0.01
30	A"	183	176	4.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.189	0.000
C2	0.027	-1.087	0.000
C3	-0.440	0.310	0.000
C4	0.027	1.033	1.279
C5	0.027	1.033	-1.279
H6	-1.537	0.271	0.000
H7	-0.369	2.053	1.285
H8	-0.325	0.518	2.176
H9	1.119	1.085	1.315
H10	-0.369	2.053	-1.285
H11	-0.325	0.518	-2.176
H12	1.119	1.085	-1.315

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1654	2.6376	3.4874	3.4874	3.1341	4.4996	3.5492	3.5992	4.4996	3.5492	3.5992
C2	1.1654		1.4722	2.4760	2.4760	2.0707	3.4158	2.7267	2.7635	3.4158	2.7267	2.7635
C3	2.6376	1.4722		1.5422	1.5422	1.0978	2.1673	2.1894	2.1819	2.1673	2.1894	2.1819
C4	3.4874	2.4760	1.5422		2.5585	2.1598	1.0940	1.0927	1.0936	2.7880	3.5115	2.8154
C5	3.4874	2.4760	1.5422	2.5585		2.1598	2.7880	3.5115	2.8154	1.0940	1.0927	1.0936
H6	3.1341	2.0707	1.0978	2.1598	2.1598		2.4891	2.5036	3.0735	2.4891	2.5036	3.0735
H7	4.4996	3.4158	2.1673	1.0940	2.7880	2.4891		1.7759	1.7751	2.5702	3.7870	3.1484
H8	3.5492	2.7267	2.1894	1.0927	3.5115	2.5036	1.7759		1.7737	3.7870	4.3528	3.8206
H9	3.5992	2.7635	2.1819	1.0936	2.8154	3.0735	1.7751	1.7737		3.1484	3.8206	2.6306
H10	4.4996	3.4158	2.1673	2.7880	1.0940	2.4891	2.5702	3.7870	3.1484		1.7759	1.7751
H11	3.5492	2.7267	2.1894	3.5115	1.0927	2.5036	3.7870	4.3528	3.8206	1.7759		1.7737
H12	3.5992	2.7635	2.1819	2.8154	1.0936	3.0735	3.1484	3.8206	2.6306	1.7751	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.515	C2	C3	C4	110.429
C2	C3	C5	110.429	C2	C3	H6	106.451
C3	C4	H7	109.423	C3	C4	H8	111.242
C3	C4	H9	110.591	C3	C5	H10	109.423
C3	C5	H11	111.242	C3	C5	H12	110.591
C4	C3	C5	112.098	C4	C3	H6	108.619
C5	C3	H6	108.619	H7	C4	H8	108.606
H7	C4	H9	108.471	H8	C4	H9	108.440
H10	C5	H11	108.606	H10	C5	H12	108.471
H11	C5	H12	108.440

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

using model chemistry: TPSSh/6-31G**

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	-0.495
2	C	0.365
3	C	-0.179
4	C	-0.355
5	C	-0.355
6	H	0.172
7	H	0.133
8	H	0.146
9	H	0.144
10	H	0.133
11	H	0.146
12	H	0.144

	x	y	z	Total
	-1.117	3.813	0.000	3.973
CHELPG
AIM
ESP

	x	y	z
x	5.631	-0.671	0.000
y	-0.671	8.293	0.000
z	0.000	0.000	6.226

<r²>	129.450
(<r²>)^1/2	11.378

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

using model chemistry: TPSSh/6-31G**

States and conformations

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