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	hartrees
Energy at 0K	-210.202902
Energy at 298.15K	-210.210003
HF Energy	-210.202902
Nuclear repulsion energy	159.459205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3052	7.73
2	A'	3074	3040	14.99
3	A'	2985	2951	12.36
4	A'	2970	2937	1.17
5	A'	2300	2274	13.85
6	A'	1415	1399	12.68
7	A'	1402	1386	13.23
8	A'	1331	1316	7.56
9	A'	1278	1264	4.95
10	A'	1147	1134	1.89
11	A'	1066	1054	4.09
12	A'	932	921	3.47
13	A'	782	773	0.45
14	A'	536	530	1.32
15	A'	344	340	0.17
16	A'	274	271	0.71
17	A'	208	206	2.08
18	A"	3087	3052	6.48
19	A"	3073	3038	0.05
20	A"	2984	2951	8.90
21	A"	1387	1371	5.35
22	A"	1385	1370	0.26
23	A"	1312	1297	13.66
24	A"	1245	1231	0.01
25	A"	1122	1109	1.55
26	A"	939	929	0.74
27	A"	885	875	2.95
28	A"	557	550	0.00
29	A"	213	211	0.02
30	A"	176	174	4.31

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.172	0.000
C2	0.024	-1.070	0.000
C3	-0.437	0.307	0.000
C4	0.024	1.021	1.260
C5	0.024	1.021	-1.260
H6	-1.548	0.262	0.000
H7	-0.373	2.054	1.267
H8	-0.321	0.504	2.173
H9	1.129	1.075	1.288
H10	-0.373	2.054	-1.267
H11	-0.321	0.504	-2.173
H12	1.129	1.075	-1.288

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1670	2.6190	3.4540	3.4540	3.1238	4.4800	3.5240	3.5662	4.4800	3.5240	3.5662
C2	1.1670		1.4521	2.4415	2.4415	2.0611	3.3943	2.7059	2.7354	3.3943	2.7059	2.7354
C3	2.6190	1.4521		1.5202	1.5202	1.1118	2.1590	2.1854	2.1690	2.1590	2.1854	2.1690
C4	3.4540	2.4415	1.5202		2.5196	2.1531	1.1062	1.1048	1.1065	2.7581	3.4889	2.7780
C5	3.4540	2.4415	1.5202	2.5196		2.1531	2.7581	3.4889	2.7780	1.1062	1.1048	1.1065
H6	3.1238	2.0611	1.1118	2.1531	2.1531		2.4891	2.5077	3.0804	2.4891	2.5077	3.0804
H7	4.4800	3.3943	2.1590	1.1062	2.7581	2.4891		1.7957	1.7928	2.5336	3.7732	3.1214
H8	3.5240	2.7059	2.1854	1.1048	3.4889	2.5077	1.7957		1.7918	3.7732	4.3466	3.7963
H9	3.5662	2.7354	2.1690	1.1065	2.7780	3.0804	1.7928	1.7918		3.1214	3.7963	2.5769
H10	4.4800	3.3943	2.1590	2.7581	1.1062	2.4891	2.5336	3.7732	3.1214		1.7957	1.7928
H11	3.5240	2.7059	2.1854	3.4889	1.1048	2.5077	3.7732	4.3466	3.7963	1.7957		1.7918
H12	3.5662	2.7354	2.1690	2.7780	1.1065	3.0804	3.1214	3.7963	2.5769	1.7928	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.240	C2	C3	C4	110.437
C2	C3	C5	110.437	C2	C3	H6	106.253
C3	C4	H7	109.574	C3	C4	H8	111.748
C3	C4	H9	110.336	C3	C5	H10	109.574
C3	C5	H11	111.748	C3	C5	H12	110.336
C4	C3	C5	111.936	C4	C3	H6	108.794
C5	C3	H6	108.794	H7	C4	H8	108.612
H7	C4	H9	108.232	H8	C4	H9	108.251
H10	C5	H11	108.612	H10	C5	H12	108.232
H11	C5	H12	108.251

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

using model chemistry: LSDA/aug-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	-0.135
2	C	-0.279
3	C	0.106
4	C	0.814
5	C	0.814
6	H	-0.300
7	H	-0.195
8	H	-0.187
9	H	-0.129
10	H	-0.195
11	H	-0.187
12	H	-0.129

	x	y	z	Total
	-1.222	4.007	0.000	4.189
CHELPG
AIM
ESP

	x	y	z
x	7.203	-0.581	0.000
y	-0.581	9.995	0.000
z	0.000	0.000	8.074

<r²>	128.210
(<r²>)^1/2	11.323

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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