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	hartrees
Energy at 0K	-210.243693
Energy at 298.15K	-210.251053
HF Energy	-210.243693
Nuclear repulsion energy	158.220928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3027	27.25
2	A'	3127	3020	31.94
3	A'	3059	2954	3.13
4	A'	3054	2949	14.82
5	A'	2302	2223	3.42
6	A'	1574	1520	13.62
7	A'	1567	1513	9.15
8	A'	1466	1416	4.53
9	A'	1379	1331	2.11
10	A'	1212	1170	4.63
11	A'	1163	1123	9.85
12	A'	921	890	0.93
13	A'	769	743	0.35
14	A'	582	562	1.81
15	A'	351	339	0.12
16	A'	293	283	0.78
17	A'	235	227	0.77
18	A"	3131	3024	14.00
19	A"	3123	3016	2.46
20	A"	3052	2947	16.53
21	A"	1554	1500	1.42
22	A"	1553	1500	3.46
23	A"	1448	1398	6.00
24	A"	1332	1287	0.15
25	A"	1125	1086	3.63
26	A"	981	948	0.70
27	A"	961	928	3.35
28	A"	611	590	0.76
29	A"	231	223	0.05
30	A"	210	203	2.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.155	-2.219	0.000
C2	-0.111	-1.079	0.000
C3	-0.423	0.354	0.000
C4	0.155	1.023	1.277
C5	0.155	1.023	-1.277
H6	-1.517	0.462	0.000
H7	-0.103	2.089	1.273
H8	-0.255	0.560	2.181
H9	1.246	0.921	1.288
H10	-0.103	2.089	-1.273
H11	-0.255	0.560	-2.181
H12	1.246	0.921	-1.288

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1706	2.6370	3.4846	3.4846	3.1592	4.4994	3.5567	3.5649	4.4994	3.5567	3.5649
C2	1.1706		1.4664	2.4739	2.4739	2.0859	3.4140	2.7324	2.7383	3.4140	2.7324	2.7383
C3	2.6370	1.4664		1.5536	1.5536	1.0992	2.1758	2.1976	2.1831	2.1758	2.1976	2.1831
C4	3.4846	2.4739	1.5536		2.5549	2.1778	1.0965	1.0953	1.0958	2.7766	3.5138	2.7895
C5	3.4846	2.4739	1.5536	2.5549		2.1778	2.7766	3.5138	2.7895	1.0965	1.0953	1.0958
H6	3.1592	2.0859	1.0992	2.1778	2.1778		2.5038	2.5221	3.0828	2.5038	2.5221	3.0828
H7	4.4994	3.4140	2.1758	1.0965	2.7766	2.5038		1.7845	1.7843	2.5470	3.7811	3.1215
H8	3.5567	2.7324	2.1976	1.0953	3.5138	2.5221	1.7845		1.7839	3.7811	4.3630	3.7973
H9	3.5649	2.7383	2.1831	1.0958	2.7895	3.0828	1.7843	1.7839		3.1215	3.7973	2.5756
H10	4.4994	3.4140	2.1758	2.7766	1.0965	2.5038	2.5470	3.7811	3.1215		1.7845	1.7843
H11	3.5567	2.7324	2.1976	3.5138	1.0953	2.5221	3.7811	4.3630	3.7973	1.7845		1.7839
H12	3.5649	2.7383	2.1831	2.7895	1.0958	3.0828	3.1215	3.7973	2.5756	1.7843	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.202	C2	C3	C4	109.967
C2	C3	C5	109.967	C2	C3	H6	107.930
C3	C4	H7	109.151	C3	C4	H8	110.934
C3	C4	H9	109.763	C3	C5	H10	109.151
C3	C5	H11	110.934	C3	C5	H12	109.763
C4	C3	C5	110.617	C4	C3	H6	109.154
C5	C3	H6	109.154	H7	C4	H8	109.005
H7	C4	H9	108.951	H8	C4	H9	109.005
H10	C5	H11	109.005	H10	C5	H12	108.951
H11	C5	H12	109.005

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

using model chemistry: TPSSh/3-21G*

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	-0.500
2	C	0.398
3	C	-0.386
4	C	-0.548
5	C	-0.548
6	H	0.269
7	H	0.213
8	H	0.224
9	H	0.221
10	H	0.213
11	H	0.224
12	H	0.221

	x	y	z	Total
	-0.624	3.713	0.000	3.765
CHELPG
AIM
ESP

	x	y	z
x	5.071	-0.352	0.000
y	-0.352	7.751	0.000
z	0.000	0.000	5.721

<r²>	129.438
(<r²>)^1/2	11.377

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

using model chemistry: TPSSh/3-21G*

States and conformations

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