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	hartrees
Energy at 0K	-211.150386
Energy at 298.15K	-211.157653
HF Energy	-211.150386
Nuclear repulsion energy	158.942366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3045	14.42
2	A'	3159	3038	26.09
3	A'	3066	2949	15.60
4	A'	3062	2945	3.92
5	A'	2383	2292	10.02
6	A'	1483	1427	9.08
7	A'	1470	1414	9.87
8	A'	1401	1347	2.73
9	A'	1339	1288	7.55
10	A'	1190	1145	3.24
11	A'	1118	1075	4.73
12	A'	947	911	1.05
13	A'	788	758	0.64
14	A'	555	534	1.18
15	A'	352	339	0.14
16	A'	289	278	0.73
17	A'	221	213	1.72
18	A"	3165	3044	9.68
19	A"	3156	3035	0.15
20	A"	3065	2948	15.32
21	A"	1459	1403	3.44
22	A"	1456	1400	0.63
23	A"	1380	1328	3.82
24	A"	1314	1264	0.60
25	A"	1146	1102	2.46
26	A"	974	937	0.50
27	A"	930	895	2.34
28	A"	576	555	0.06
29	A"	229	220	0.02
30	A"	188	181	3.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.402	-2.179	0.000
C2	0.026	-1.081	0.000
C3	-0.436	0.311	0.000
C4	0.026	1.027	1.272
C5	0.026	1.027	-1.272
H6	-1.539	0.267	0.000
H7	-0.368	2.054	1.284
H8	-0.326	0.508	2.175
H9	1.125	1.078	1.311
H10	-0.368	2.054	-1.284
H11	-0.326	0.508	-2.175
H12	1.125	1.078	-1.311

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1605	2.6275	3.4693	3.4693	3.1224	4.4899	3.5329	3.5849	4.4899	3.5329	3.5849
C2	1.1605		1.4671	2.4620	2.4620	2.0656	3.4106	2.7167	2.7549	3.4106	2.7167	2.7549
C3	2.6275	1.4671		1.5310	1.5310	1.1042	2.1657	2.1867	2.1780	2.1657	2.1867	2.1780
C4	3.4693	2.4620	1.5310		2.5443	2.1557	1.1002	1.0991	1.1003	2.7832	3.5037	2.8077
C5	3.4693	2.4620	1.5310	2.5443		2.1557	2.7832	3.5037	2.8077	1.1002	1.0991	1.1003
H6	3.1224	2.0656	1.1042	2.1557	2.1557		2.4929	2.5023	3.0782	2.4929	2.5023	3.0782
H7	4.4899	3.4106	2.1657	1.1002	2.7832	2.4929		1.7842	1.7836	2.5689	3.7892	3.1494
H8	3.5329	2.7167	2.1867	1.0991	3.5037	2.5023	1.7842		1.7818	3.7892	4.3500	3.8188
H9	3.5849	2.7549	2.1780	1.1003	2.8077	3.0782	1.7836	1.7818		3.1494	3.8188	2.6226
H10	4.4899	3.4106	2.1657	2.7832	1.1002	2.4929	2.5689	3.7892	3.1494		1.7842	1.7836
H11	3.5329	2.7167	2.1867	3.5037	1.0991	2.5023	3.7892	4.3500	3.8188	1.7842		1.7818
H12	3.5849	2.7549	2.1780	2.8077	1.1003	3.0782	3.1494	3.8188	2.6226	1.7836	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.455	C2	C3	C4	110.393
C2	C3	C5	110.393	C2	C3	H6	106.040
C3	C4	H7	109.708	C3	C4	H8	111.431
C3	C4	H9	110.664	C3	C5	H10	109.708
C3	C5	H11	111.431	C3	C5	H12	110.664
C4	C3	C5	112.386	C4	C3	H6	108.699
C5	C3	H6	108.699	H7	C4	H8	108.438
H7	C4	H9	108.297	H8	C4	H9	108.216
H10	C5	H11	108.438	H10	C5	H12	108.297
H11	C5	H12	108.216

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

using model chemistry: HSEh1PBE/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	-0.141
2	C	-0.016
3	C	-0.194
4	C	-0.034
5	C	-0.034
6	H	0.074
7	H	0.050
8	H	0.062
9	H	0.060
10	H	0.050
11	H	0.062
12	H	0.060

	x	y	z	Total
	-1.103	3.723	0.000	3.883
CHELPG
AIM
ESP

	x	y	z
x	5.809	-0.579	0.000
y	-0.579	8.278	0.000
z	0.000	0.000	6.536

<r²>	128.668
(<r²>)^1/2	11.343

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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