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	hartrees
Energy at 0K	-211.408441
Energy at 298.15K	-211.415638
HF Energy	-211.408441
Nuclear repulsion energy	158.255945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3044	23.34
2	A'	3123	3037	37.80
3	A'	3041	2957	19.61
4	A'	3031	2948	6.93
5	A'	2325	2261	8.33
6	A'	1501	1459	7.12
7	A'	1489	1448	7.19
8	A'	1412	1373	0.83
9	A'	1336	1299	7.33
10	A'	1187	1154	2.81
11	A'	1118	1087	3.67
12	A'	930	904	0.52
13	A'	771	750	0.64
14	A'	543	528	1.00
15	A'	341	332	0.14
16	A'	279	272	0.68
17	A'	216	210	1.58
18	A"	3130	3043	14.05
19	A"	3120	3034	0.94
20	A"	3039	2955	20.45
21	A"	1480	1439	1.96
22	A"	1476	1436	1.13
23	A"	1391	1352	0.56
24	A"	1314	1277	1.18
25	A"	1128	1097	2.82
26	A"	968	941	0.22
27	A"	928	902	1.65
28	A"	563	548	0.24
29	A"	225	218	0.02
30	A"	184	179	3.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.189	0.000
C2	0.027	-1.086	0.000
C3	-0.439	0.312	0.000
C4	0.027	1.033	1.279
C5	0.027	1.033	-1.279
H6	-1.542	0.269	0.000
H7	-0.371	2.059	1.288
H8	-0.328	0.512	2.181
H9	1.126	1.084	1.318
H10	-0.371	2.059	-1.288
H11	-0.328	0.512	-2.181
H12	1.126	1.084	-1.318

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1664	2.6395	3.4872	3.4872	3.1369	4.5069	3.5487	3.6014	4.5069	3.5487	3.6014
C2	1.1664		1.4732	2.4752	2.4752	2.0733	3.4222	2.7272	2.7672	3.4222	2.7272	2.7672
C3	2.6395	1.4732		1.5406	1.5406	1.1045	2.1720	2.1930	2.1868	2.1720	2.1930	2.1868
C4	3.4872	2.4752	1.5406		2.5589	2.1635	1.1011	1.0999	1.1011	2.7933	3.5173	2.8213
C5	3.4872	2.4752	1.5406	2.5589		2.1635	2.7933	3.5173	2.8213	1.1011	1.0999	1.1011
H6	3.1369	2.0733	1.1045	2.1635	2.1635		2.4969	2.5078	3.0855	2.4969	2.5078	3.0855
H7	4.5069	3.4222	2.1720	1.1011	2.7933	2.4969		1.7872	1.7869	2.5754	3.7984	3.1597
H8	3.5487	2.7272	2.1930	1.0999	3.5173	2.5078	1.7872		1.7849	3.7984	4.3620	3.8325
H9	3.6014	2.7672	2.1868	1.1011	2.8213	3.0855	1.7869	1.7849		3.1597	3.8325	2.6369
H10	4.5069	3.4222	2.1720	2.7933	1.1011	2.4969	2.5754	3.7984	3.1597		1.7872	1.7869
H11	3.5487	2.7272	2.1930	3.5173	1.0999	2.5078	3.7984	4.3620	3.8325	1.7872		1.7849
H12	3.6014	2.7672	2.1868	2.8213	1.1011	3.0855	3.1597	3.8325	2.6369	1.7869	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.400	C2	C3	C4	110.416
C2	C3	C5	110.416	C2	C3	H6	106.208
C3	C4	H7	109.491	C3	C4	H8	111.209
C3	C4	H9	110.650	C3	C5	H10	109.491
C3	C5	H11	111.209	C3	C5	H12	110.650
C4	C3	C5	112.303	C4	C3	H6	108.640
C5	C3	H6	108.640	H7	C4	H8	108.578
H7	C4	H9	108.463	H8	C4	H9	108.380
H10	C5	H11	108.578	H10	C5	H12	108.463
H11	C5	H12	108.380

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.163
2	C	-0.003
3	C	-0.168
4	C	-0.007
5	C	-0.007
6	H	0.063
7	H	0.040
8	H	0.052
9	H	0.051
10	H	0.040
11	H	0.052
12	H	0.051

	x	y	z	Total
	-1.097	3.704	0.000	3.863
CHELPG
AIM
ESP

	x	y	z
x	5.846	-0.600	0.000
y	-0.600	8.423	0.000
z	0.000	0.000	6.613

<r²>	129.667
(<r²>)^1/2	11.387

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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