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	hartrees
Energy at 0K	-211.043614
Energy at 298.15K	-211.050771
HF Energy	-211.043614
Nuclear repulsion energy	157.293294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3049	22.80
2	A'	3086	3043	37.92
3	A'	2995	2954	18.25
4	A'	2967	2926	6.31
5	A'	2223	2193	7.76
6	A'	1508	1488	13.58
7	A'	1500	1479	11.73
8	A'	1419	1399	4.06
9	A'	1333	1314	4.05
10	A'	1183	1167	4.97
11	A'	1124	1108	8.29
12	A'	921	908	1.76
13	A'	762	751	0.30
14	A'	545	537	1.52
15	A'	351	346	0.18
16	A'	276	272	0.48
17	A'	212	209	1.22
18	A"	3089	3047	15.14
19	A"	3081	3039	0.59
20	A"	2993	2952	18.65
21	A"	1489	1469	2.51
22	A"	1487	1467	3.55
23	A"	1401	1381	7.69
24	A"	1300	1282	0.54
25	A"	1112	1097	4.15
26	A"	969	956	0.01
27	A"	939	926	3.44
28	A"	555	547	0.79
29	A"	222	219	0.02
30	A"	180	178	2.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.413	-2.211	0.000
C2	0.025	-1.090	0.000
C3	-0.441	0.307	0.000
C4	0.025	1.042	1.283
C5	0.025	1.042	-1.283
H6	-1.550	0.279	0.000
H7	-0.376	2.070	1.286
H8	-0.326	0.526	2.192
H9	1.126	1.098	1.319
H10	-0.376	2.070	-1.286
H11	-0.326	0.526	-2.192
H12	1.126	1.098	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1853	2.6586	3.5179	3.5179	3.1697	4.5381	3.5831	3.6328	4.5381	3.5831	3.6328
C2	1.1853		1.4733	2.4887	2.4887	2.0868	3.4349	2.7459	2.7824	3.4349	2.7459	2.7824
C3	2.6586	1.4733		1.5504	1.5504	1.1093	2.1824	2.2055	2.1958	2.1824	2.2055	2.1958
C4	3.5179	2.4887	1.5504		2.5668	2.1702	1.1031	1.1020	1.1030	2.7961	3.5306	2.8267
C5	3.5179	2.4887	1.5504	2.5668		2.1702	2.7961	3.5306	2.8267	1.1031	1.1020	1.1030
H6	3.1697	2.0868	1.1093	2.1702	2.1702		2.4977	2.5222	3.0939	2.4977	2.5222	3.0939
H7	4.5381	3.4349	2.1824	1.1031	2.7961	2.4977		1.7901	1.7891	2.5720	3.8050	3.1604
H8	3.5831	2.7459	2.2055	1.1020	3.5306	2.5222	1.7901		1.7880	3.8050	4.3833	3.8424
H9	3.6328	2.7824	2.1958	1.1030	2.8267	3.0939	1.7891	1.7880		3.1604	3.8424	2.6390
H10	4.5381	3.4349	2.1824	2.7961	1.1031	2.4977	2.5720	3.8050	3.1604		1.7901	1.7891
H11	3.5831	2.7459	2.2055	3.5306	1.1020	2.5222	3.8050	4.3833	3.8424	1.7901		1.7880
H12	3.6328	2.7824	2.1958	2.8267	1.1030	3.0939	3.1604	3.8424	2.6390	1.7891	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.369	C2	C3	C4	110.756
C2	C3	C5	110.756	C2	C3	H6	106.959
C3	C4	H7	109.514	C3	C4	H8	111.390
C3	C4	H9	110.559	C3	C5	H10	109.514
C3	C5	H11	111.390	C3	C5	H12	110.559
C4	C3	C5	111.744	C4	C3	H6	108.220
C5	C3	H6	108.220	H7	C4	H8	108.548
H7	C4	H9	108.389	H8	C4	H9	108.366
H10	C5	H11	108.548	H10	C5	H12	108.389
H11	C5	H12	108.366

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

using model chemistry: PBEPBE/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	-0.297
2	C	0.169
3	C	-0.216
4	C	-0.437
5	C	-0.437
6	H	0.201
7	H	0.163
8	H	0.174
9	H	0.172
10	H	0.163
11	H	0.174
12	H	0.172

	x	y	z	Total
	-1.115	3.793	0.000	3.953
CHELPG
AIM
ESP

	x	y	z
x	5.563	-0.731	0.000
y	-0.731	8.333	0.000
z	0.000	0.000	6.097

<r²>	131.183
(<r²>)^1/2	11.454

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

using model chemistry: PBEPBE/6-31G

States and conformations

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