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	hartrees
Energy at 0K	-211.282136
Energy at 298.15K	-211.289239
HF Energy	-211.282136
Nuclear repulsion energy	157.103917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3049	22.94
2	A'	3038	3043	37.46
3	A'	2965	2970	18.35
4	A'	2940	2945	7.63
5	A'	2249	2253	5.28
6	A'	1443	1446	6.48
7	A'	1431	1433	6.39
8	A'	1366	1368	0.71
9	A'	1293	1295	7.49
10	A'	1147	1148	3.16
11	A'	1086	1087	3.54
12	A'	895	896	0.52
13	A'	748	749	0.43
14	A'	531	531	0.94
15	A'	343	343	0.11
16	A'	278	279	0.52
17	A'	213	214	1.45
18	A"	3043	3048	14.58
19	A"	3034	3039	0.59
20	A"	2962	2967	17.95
21	A"	1421	1423	1.85
22	A"	1418	1420	1.12
23	A"	1345	1347	0.58
24	A"	1270	1272	1.75
25	A"	1084	1085	3.65
26	A"	937	939	0.03
27	A"	907	908	1.47
28	A"	548	548	0.31
29	A"	221	221	0.01
30	A"	181	182	3.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.206	0.000
C2	0.026	-1.095	0.000
C3	-0.439	0.312	0.000
C4	0.026	1.041	1.290
C5	0.026	1.041	-1.290
H6	-1.551	0.272	0.000
H7	-0.375	2.074	1.300
H8	-0.329	0.518	2.199
H9	1.133	1.097	1.333
H10	-0.375	2.074	-1.300
H11	-0.329	0.518	-2.199
H12	1.133	1.097	-1.333

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1744	2.6558	3.5138	3.5138	3.1581	4.5405	3.5768	3.6341	4.5405	3.5768	3.6341
C2	1.1744		1.4814	2.4946	2.4946	2.0871	3.4483	2.7496	2.7931	3.4483	2.7496	2.7931
C3	2.6558	1.4814		1.5527	1.5527	1.1127	2.1908	2.2110	2.2049	2.1908	2.2110	2.2049
C4	3.5138	2.4946	1.5527		2.5793	2.1773	1.1084	1.1072	1.1085	2.8173	3.5451	2.8469
C5	3.5138	2.4946	1.5527	2.5793		2.1773	2.8173	3.5451	2.8469	1.1084	1.1072	1.1085
H6	3.1581	2.0871	1.1127	2.1773	2.1773		2.5135	2.5271	3.1075	2.5135	2.5271	3.1075
H7	4.5405	3.4483	2.1908	1.1084	2.8173	2.5135		1.7971	1.7971	2.6009	3.8296	3.1880
H8	3.5768	2.7496	2.2110	1.1072	3.5451	2.5271	1.7971		1.7948	3.8296	4.3972	3.8656
H9	3.6341	2.7931	2.2049	1.1085	2.8469	3.1075	1.7971	1.7948		3.1880	3.8656	2.6658
H10	4.5405	3.4483	2.1908	2.8173	1.1084	2.5135	2.6009	3.8296	3.1880		1.7971	1.7971
H11	3.5768	2.7496	2.2110	3.5451	1.1072	2.5271	3.8296	4.3972	3.8656	1.7971		1.7948
H12	3.6341	2.7931	2.2049	2.8469	1.1085	3.1075	3.1880	3.8656	2.6658	1.7971	1.7948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.375	C2	C3	C4	110.587
C2	C3	C5	110.587	C2	C3	H6	106.264
C3	C4	H7	109.697	C3	C4	H8	111.347
C3	C4	H9	110.795	C3	C5	H10	109.697
C3	C5	H11	111.347	C3	C5	H12	110.795
C4	C3	C5	112.321	C4	C3	H6	108.424
C5	C3	H6	108.424	H7	C4	H8	108.405
H7	C4	H9	108.318	H8	C4	H9	108.192
H10	C5	H11	108.405	H10	C5	H12	108.318
H11	C5	H12	108.192

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

using model chemistry: BLYP/cc-pVDZ

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	-0.087
2	C	-0.087
3	C	-0.080
4	C	0.056
5	C	0.056
6	H	0.026
7	H	0.012
8	H	0.023
9	H	0.024
10	H	0.012
11	H	0.023
12	H	0.024

	x	y	z	Total
	-1.062	3.574	0.000	3.728
CHELPG
AIM
ESP

	x	y	z
x	5.991	-0.608	0.000
y	-0.608	8.651	0.000
z	0.000	0.000	6.813

<r²>	131.522
(<r²>)^1/2	11.468

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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