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	hartrees
Energy at 0K	-211.325919
Energy at 298.15K	-211.333119
HF Energy	-211.325919
Nuclear repulsion energy	158.895219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3019	20.03
2	A'	3163	3012	37.68
3	A'	3087	2939	5.14
4	A'	3076	2929	17.21
5	A'	2388	2274	12.96
6	A'	1518	1445	14.49
7	A'	1511	1439	9.94
8	A'	1437	1368	5.84
9	A'	1355	1291	6.71
10	A'	1202	1145	3.17
11	A'	1132	1078	5.75
12	A'	943	898	0.57
13	A'	779	742	0.78
14	A'	558	531	1.25
15	A'	362	345	0.22
16	A'	278	265	1.31
17	A'	207	197	1.82
18	A"	3169	3018	13.42
19	A"	3160	3009	0.03
20	A"	3074	2928	20.48
21	A"	1498	1426	5.66
22	A"	1494	1423	0.00
23	A"	1416	1348	6.17
24	A"	1327	1264	0.16
25	A"	1144	1089	2.64
26	A"	980	933	0.38
27	A"	947	902	2.23
28	A"	577	550	0.10
29	A"	203	193	0.34
30	A"	184	175	4.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.385	-2.186	0.000
C2	0.031	-1.084	0.000
C3	-0.435	0.312	0.000
C4	0.031	1.030	1.277
C5	0.031	1.030	-1.277
H6	-1.530	0.268	0.000
H7	-0.363	2.050	1.285
H8	-0.319	0.517	2.175
H9	1.123	1.083	1.313
H10	-0.363	2.050	-1.285
H11	-0.319	0.517	-2.175
H12	1.123	1.083	-1.313

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1578	2.6295	3.4786	3.4786	3.1129	4.4896	3.5401	3.5997	4.4896	3.5401	3.5997
C2	1.1578		1.4718	2.4696	2.4696	2.0653	3.4098	2.7231	2.7589	3.4098	2.7231	2.7589
C3	2.6295	1.4718		1.5371	1.5371	1.0965	2.1623	2.1877	2.1786	2.1623	2.1877	2.1786
C4	3.4786	2.4696	1.5371		2.5534	2.1565	1.0935	1.0925	1.0937	2.7850	3.5072	2.8114
C5	3.4786	2.4696	1.5371	2.5534		2.1565	2.7850	3.5072	2.8114	1.0935	1.0925	1.0937
H6	3.1129	2.0653	1.0965	2.1565	2.1565		2.4878	2.5020	3.0711	2.4878	2.5020	3.0711
H7	4.4896	3.4098	2.1623	1.0935	2.7850	2.4878		1.7736	1.7737	2.5693	3.7845	3.1457
H8	3.5401	2.7231	2.1877	1.0925	3.5072	2.5020	1.7736		1.7728	3.7845	4.3500	3.8171
H9	3.5997	2.7589	2.1786	1.0937	2.8114	3.0711	1.7737	1.7728		3.1457	3.8171	2.6270
H10	4.4896	3.4098	2.1623	2.7850	1.0935	2.4878	2.5693	3.7845	3.1457		1.7736	1.7737
H11	3.5401	2.7231	2.1877	3.5072	1.0925	2.5020	3.7845	4.3500	3.8171	1.7736		1.7728
H12	3.5997	2.7589	2.1786	2.8114	1.0937	3.0711	3.1457	3.8171	2.6270	1.7737	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.307	C2	C3	C4	110.304
C2	C3	C5	110.304	C2	C3	H6	106.138
C3	C4	H7	109.404	C3	C4	H8	111.475
C3	C4	H9	110.682	C3	C5	H10	109.404
C3	C5	H11	111.475	C3	C5	H12	110.682
C4	C3	C5	112.311	C4	C3	H6	108.784
C5	C3	H6	108.784	H7	C4	H8	108.453
H7	C4	H9	108.373	H8	C4	H9	108.372
H10	C5	H11	108.453	H10	C5	H12	108.373
H11	C5	H12	108.372

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

using model chemistry: wB97X-D/6-31+G**

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	-0.479
2	C	0.177
3	C	0.105
4	C	-0.522
5	C	-0.522
6	H	0.198
7	H	0.167
8	H	0.178
9	H	0.177
10	H	0.167
11	H	0.178
12	H	0.177

	x	y	z	Total
	-1.221	4.073	0.000	4.252
CHELPG
AIM
ESP

	x	y	z
x	6.295	-0.658	0.000
y	-0.658	8.994	0.000
z	0.000	0.000	6.890

<r²>	129.334
(<r²>)^1/2	11.373

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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