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	hartrees
Energy at 0K	-211.394512
Energy at 298.15K	-211.401697
HF Energy	-211.394512
Nuclear repulsion energy	158.421083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3020	28.83
2	A'	3140	3012	43.57
3	A'	3063	2939	20.66
4	A'	3048	2924	6.71
5	A'	2334	2239	8.29
6	A'	1551	1488	8.20
7	A'	1541	1479	6.60
8	A'	1454	1395	1.38
9	A'	1363	1308	6.11
10	A'	1205	1157	2.69
11	A'	1137	1091	4.68
12	A'	932	895	0.74
13	A'	771	740	0.64
14	A'	547	525	1.21
15	A'	342	328	0.21
16	A'	280	269	0.87
17	A'	217	208	1.98
18	A"	3146	3018	16.28
19	A"	3136	3009	1.85
20	A"	3061	2937	20.43
21	A"	1531	1469	2.28
22	A"	1529	1467	0.95
23	A"	1431	1373	1.25
24	A"	1336	1281	0.79
25	A"	1133	1087	2.15
26	A"	977	937	0.14
27	A"	943	905	1.99
28	A"	566	543	0.12
29	A"	226	217	0.02
30	A"	184	176	4.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.408	-2.188	0.000
C2	0.027	-1.087	0.000
C3	-0.441	0.309	0.000
C4	0.027	1.033	1.279
C5	0.027	1.033	-1.279
H6	-1.539	0.273	0.000
H7	-0.369	2.054	1.285
H8	-0.325	0.518	2.177
H9	1.120	1.084	1.315
H10	-0.369	2.054	-1.285
H11	-0.325	0.518	-2.177
H12	1.120	1.084	-1.315

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1654	2.6379	3.4870	3.4870	3.1379	4.5002	3.5498	3.5978	4.5002	3.5498	3.5978
C2	1.1654		1.4725	2.4760	2.4760	2.0738	3.4166	2.7275	2.7633	3.4166	2.7275	2.7633
C3	2.6379	1.4725		1.5425	1.5425	1.0982	2.1680	2.1903	2.1831	2.1680	2.1903	2.1831
C4	3.4870	2.4760	1.5425		2.5583	2.1600	1.0950	1.0937	1.0945	2.7877	3.5123	2.8154
C5	3.4870	2.4760	1.5425	2.5583		2.1600	2.7877	3.5123	2.8154	1.0950	1.0937	1.0945
H6	3.1379	2.0738	1.0982	2.1600	2.1600		2.4886	2.5047	3.0749	2.4886	2.5047	3.0749
H7	4.5002	3.4166	2.1680	1.0950	2.7877	2.4886		1.7776	1.7768	2.5690	3.7877	3.1486
H8	3.5498	2.7275	2.1903	1.0937	3.5123	2.5047	1.7776		1.7753	3.7877	4.3546	3.8215
H9	3.5978	2.7633	2.1831	1.0945	2.8154	3.0749	1.7768	1.7753		3.1486	3.8215	2.6300
H10	4.5002	3.4166	2.1680	2.7877	1.0950	2.4886	2.5690	3.7877	3.1486		1.7776	1.7768
H11	3.5498	2.7275	2.1903	3.5123	1.0937	2.5047	3.7877	4.3546	3.8215	1.7776		1.7753
H12	3.5978	2.7633	2.1831	2.8154	1.0945	3.0749	3.1486	3.8215	2.6300	1.7768	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.468	C2	C3	C4	110.394
C2	C3	C5	110.394	C2	C3	H6	106.640
C3	C4	H7	109.397	C3	C4	H8	111.233
C3	C4	H9	110.607	C3	C5	H10	109.397
C3	C5	H11	111.233	C3	C5	H12	110.607
C4	C3	C5	112.044	C4	C3	H6	108.593
C5	C3	H6	108.593	H7	C4	H8	108.612
H7	C4	H9	108.482	H8	C4	H9	108.443
H10	C5	H11	108.612	H10	C5	H12	108.482
H11	C5	H12	108.443

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	-0.494
2	C	0.372
3	C	-0.203
4	C	-0.477
5	C	-0.477
6	H	0.206
7	H	0.171
8	H	0.184
9	H	0.180
10	H	0.171
11	H	0.184
12	H	0.180

	x	y	z	Total
	-1.127	3.803	0.000	3.966
CHELPG
AIM
ESP

	x	y	z
x	5.568	-0.679	0.000
y	-0.679	8.215	0.000
z	0.000	0.000	6.136

<r²>	129.483
(<r²>)^1/2	11.379

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-)