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	hartrees
Energy at 0K	-211.095586
Energy at 298.15K	-211.102702
HF Energy	-211.095586
Nuclear repulsion energy	157.902220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3034	18.25
2	A'	3078	3028	31.92
3	A'	2998	2949	16.37
4	A'	2972	2923	5.56
5	A'	2276	2238	7.26
6	A'	1492	1467	10.10
7	A'	1482	1457	8.56
8	A'	1397	1374	2.44
9	A'	1317	1296	5.85
10	A'	1168	1149	3.24
11	A'	1101	1083	5.10
12	A'	918	903	1.78
13	A'	763	750	0.38
14	A'	539	530	1.27
15	A'	343	337	0.14
16	A'	279	275	0.67
17	A'	214	211	1.84
18	A"	3085	3034	12.56
19	A"	3075	3025	0.32
20	A"	2996	2947	15.50
21	A"	1471	1446	2.59
22	A"	1468	1444	1.66
23	A"	1375	1352	3.83
24	A"	1289	1267	0.84
25	A"	1107	1088	2.45
26	A"	954	938	0.17
27	A"	918	903	2.61
28	A"	556	547	0.10
29	A"	225	221	0.01
30	A"	181	178	3.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.409	-2.196	0.000
C2	0.026	-1.086	0.000
C3	-0.440	0.310	0.000
C4	0.026	1.035	1.281
C5	0.026	1.035	-1.281
H6	-1.547	0.275	0.000
H7	-0.371	2.064	1.288
H8	-0.328	0.517	2.187
H9	1.127	1.087	1.320
H10	-0.371	2.064	-1.288
H11	-0.328	0.517	-2.187
H12	1.127	1.087	-1.320

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1739	2.6458	3.4965	3.4965	3.1511	4.5181	3.5619	3.6105	4.5181	3.5619	3.6105
C2	1.1739		1.4719	2.4779	2.4779	2.0799	3.4265	2.7348	2.7709	3.4265	2.7348	2.7709
C3	2.6458	1.4719		1.5437	1.5437	1.1078	2.1772	2.1996	2.1909	2.1772	2.1996	2.1909
C4	3.4965	2.4779	1.5437		2.5620	2.1663	1.1029	1.1017	1.1027	2.7959	3.5241	2.8249
C5	3.4965	2.4779	1.5437	2.5620		2.1663	2.7959	3.5241	2.8249	1.1029	1.1017	1.1027
H6	3.1511	2.0799	1.1078	2.1663	2.1663		2.4989	2.5156	3.0905	2.4989	2.5156	3.0905
H7	4.5181	3.4265	2.1772	1.1029	2.7959	2.4989		1.7893	1.7881	2.5764	3.8040	3.1623
H8	3.5619	2.7348	2.1996	1.1017	3.5241	2.5156	1.7893		1.7864	3.8040	4.3739	3.8392
H9	3.6105	2.7709	2.1909	1.1027	2.8249	3.0905	1.7881	1.7864		3.1623	3.8392	2.6403
H10	4.5181	3.4265	2.1772	2.7959	1.1029	2.4989	2.5764	3.8040	3.1623		1.7893	1.7881
H11	3.5619	2.7348	2.1996	3.5241	1.1017	2.5156	3.8040	4.3739	3.8392	1.7893		1.7864
H12	3.6105	2.7709	2.1909	2.8249	1.1027	3.0905	3.1623	3.8392	2.6403	1.7881	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.398	C2	C3	C4	110.485
C2	C3	C5	110.485	C2	C3	H6	106.610
C3	C4	H7	109.574	C3	C4	H8	111.408
C3	C4	H9	110.662	C3	C5	H10	109.574
C3	C5	H11	111.408	C3	C5	H12	110.662
C4	C3	C5	112.158	C4	C3	H6	108.452
C5	C3	H6	108.452	H7	C4	H8	108.511
H7	C4	H9	108.333	H8	C4	H9	108.271
H10	C5	H11	108.511	H10	C5	H12	108.333
H11	C5	H12	108.271

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

using model chemistry: PBEPBEultrafine/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	-0.468
2	C	0.363
3	C	-0.206
4	C	-0.479
5	C	-0.479
6	H	0.199
7	H	0.171
8	H	0.183
9	H	0.180
10	H	0.171
11	H	0.183
12	H	0.180

	x	y	z	Total
	-1.099	3.731	0.000	3.889
CHELPG
AIM
ESP

	x	y	z
x	5.647	-0.693	0.000
y	-0.693	8.389	0.000
z	0.000	0.000	6.265

<r²>	130.064
(<r²>)^1/2	11.405

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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