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	hartrees
Energy at 0K	-210.013199
Energy at 298.15K	-210.020758
HF Energy	-210.013199
Nuclear repulsion energy	159.611187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	2961	39.82
2	A'	3269	2956	55.66
3	A'	3215	2907	3.09
4	A'	3195	2889	21.64
5	A'	2590	2342	19.68
6	A'	1632	1476	10.09
7	A'	1623	1468	7.23
8	A'	1559	1409	3.41
9	A'	1474	1333	9.94
10	A'	1295	1171	3.19
11	A'	1225	1108	6.19
12	A'	988	893	0.38
13	A'	812	734	3.33
14	A'	600	542	1.60
15	A'	379	343	0.44
16	A'	311	281	1.76
17	A'	242	219	2.53
18	A"	3271	2958	20.71
19	A"	3262	2950	0.39
20	A"	3191	2885	25.67
21	A"	1612	1457	3.41
22	A"	1610	1456	0.21
23	A"	1537	1390	2.59
24	A"	1449	1310	0.20
25	A"	1223	1106	1.92
26	A"	1045	945	0.24
27	A"	1016	919	1.19
28	A"	628	567	0.00
29	A"	243	219	0.02
30	A"	210	190	6.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.394	-2.167	0.000
C2	0.029	-1.091	0.000
C3	-0.438	0.313	0.000
C4	0.029	1.026	1.275
C5	0.029	1.026	-1.275
H6	-1.523	0.268	0.000
H7	-0.359	2.039	1.287
H8	-0.323	0.515	2.164
H9	1.112	1.075	1.316
H10	-0.359	2.039	-1.287
H11	-0.323	0.515	-2.164
H12	1.112	1.075	-1.316

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1365	2.6161	3.4580	3.4580	3.0989	4.4627	3.5194	3.5718	4.4627	3.5194	3.5718
C2	1.1365		1.4796	2.4716	2.4716	2.0626	3.4063	2.7170	2.7559	3.4063	2.7170	2.7559
C3	2.6161	1.4796		1.5341	1.5341	1.0857	2.1543	2.1759	2.1713	2.1543	2.1759	2.1713
C4	3.4580	2.4716	1.5341		2.5506	2.1472	1.0847	1.0838	1.0846	2.7823	3.4945	2.8087
C5	3.4580	2.4716	1.5341	2.5506		2.1472	2.7823	3.4945	2.8087	1.0847	1.0838	1.0846
H6	3.0989	2.0626	1.0857	2.1472	2.1472		2.4793	2.4863	3.0537	2.4793	2.4863	3.0537
H7	4.4627	3.4063	2.1543	1.0847	2.7823	2.4793		1.7589	1.7593	2.5737	3.7723	3.1414
H8	3.5194	2.7170	2.1759	1.0838	3.4945	2.4863	1.7589		1.7581	3.7723	4.3270	3.8051
H9	3.5718	2.7559	2.1713	1.0846	2.8087	3.0537	1.7593	1.7581		3.1414	3.8051	2.6318
H10	4.4627	3.4063	2.1543	2.7823	1.0847	2.4793	2.5737	3.7723	3.1414		1.7589	1.7593
H11	3.5194	2.7170	2.1759	3.4945	1.0838	2.4863	3.7723	4.3270	3.8051	1.7589		1.7581
H12	3.5718	2.7559	2.1713	2.8087	1.0846	3.0537	3.1414	3.8051	2.6318	1.7593	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.668	C2	C3	C4	110.182
C2	C3	C5	110.182	C2	C3	H6	106.011
C3	C4	H7	109.500	C3	C4	H8	111.278
C3	C4	H9	110.853	C3	C5	H10	109.500
C3	C5	H11	111.278	C3	C5	H12	110.853
C4	C3	C5	112.468	C4	C3	H6	108.886
C5	C3	H6	108.886	H7	C4	H8	108.408
H7	C4	H9	108.379	H8	C4	H9	108.342
H10	C5	H11	108.408	H10	C5	H12	108.379
H11	C5	H12	108.342

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

using model chemistry: HF/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	-0.456
2	C	0.067
3	C	0.230
4	C	-0.447
5	C	-0.447
6	H	0.180
7	H	0.140
8	H	0.150
9	H	0.147
10	H	0.140
11	H	0.150
12	H	0.147

	x	y	z	Total
	-1.255	4.211	0.000	4.394
CHELPG
AIM
ESP

	x	y	z
x	5.926	-0.597	0.000
y	-0.597	8.342	0.000
z	0.000	0.000	6.452

<r²>	128.945
(<r²>)^1/2	11.355

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

using model chemistry: HF/6-31+G**

States and conformations

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