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	hartrees
Energy at 0K	-211.192501
Energy at 298.15K	-211.199785
HF Energy	-211.192501
Nuclear repulsion energy	159.483627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3023	19.57
2	A'	3141	3017	34.25
3	A'	3060	2939	16.58
4	A'	3054	2933	2.73
5	A'	2379	2284	10.31
6	A'	1508	1448	11.91
7	A'	1497	1438	10.95
8	A'	1419	1363	4.67
9	A'	1352	1299	5.67
10	A'	1197	1149	3.44
11	A'	1128	1083	4.97
12	A'	944	906	1.11
13	A'	783	752	0.56
14	A'	559	537	1.28
15	A'	353	339	0.19
16	A'	286	275	0.96
17	A'	222	213	1.84
18	A"	3147	3022	12.88
19	A"	3138	3013	0.10
20	A"	3058	2937	15.41
21	A"	1485	1427	3.92
22	A"	1483	1425	1.06
23	A"	1398	1342	6.58
24	A"	1321	1269	0.23
25	A"	1142	1096	2.39
26	A"	978	939	0.31
27	A"	938	901	2.54
28	A"	584	561	0.01
29	A"	227	218	0.02
30	A"	190	183	4.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.402	-2.169	0.000
C2	0.027	-1.080	0.000
C3	-0.436	0.307	0.000
C4	0.027	1.025	1.271
C5	0.027	1.025	-1.271
H6	-1.532	0.265	0.000
H7	-0.366	2.044	1.282
H8	-0.322	0.510	2.169
H9	1.118	1.076	1.308
H10	-0.366	2.044	-1.282
H11	-0.322	0.510	-2.169
H12	1.118	1.076	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1522	2.6142	3.4579	3.4579	3.1083	4.4706	3.5222	3.5715	4.4706	3.5222	3.5715
C2	1.1522		1.4620	2.4585	2.4585	2.0582	3.3996	2.7115	2.7475	3.3996	2.7115	2.7475
C3	2.6142	1.4620		1.5313	1.5313	1.0968	2.1600	2.1810	2.1716	2.1600	2.1810	2.1716
C4	3.4579	2.4585	1.5313		2.5427	2.1501	1.0929	1.0916	1.0927	2.7772	3.4957	2.8013
C5	3.4579	2.4585	1.5313	2.5427		2.1501	2.7772	3.4957	2.8013	1.0929	1.0916	1.0927
H6	3.1083	2.0582	1.0968	2.1501	2.1501		2.4838	2.4952	3.0642	2.4838	2.4952	3.0642
H7	4.4706	3.3996	2.1600	1.0929	2.7772	2.4838		1.7726	1.7720	2.5637	3.7764	3.1382
H8	3.5222	2.7115	2.1810	1.0916	3.4957	2.4952	1.7726		1.7702	3.7764	4.3372	3.8056
H9	3.5715	2.7475	2.1716	1.0927	2.8013	3.0642	1.7720	1.7702		3.1382	3.8056	2.6166
H10	4.4706	3.3996	2.1600	2.7772	1.0929	2.4838	2.5637	3.7764	3.1382		1.7726	1.7720
H11	3.5222	2.7115	2.1810	3.4957	1.0916	2.4952	3.7764	4.3372	3.8056	1.7726		1.7702
H12	3.5715	2.7475	2.1716	2.8013	1.0927	3.0642	3.1382	3.8056	2.6166	1.7720	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.455	C2	C3	C4	110.415
C2	C3	C5	110.415	C2	C3	H6	106.217
C3	C4	H7	109.662	C3	C4	H8	111.410
C3	C4	H9	110.593	C3	C5	H10	109.662
C3	C5	H11	111.410	C3	C5	H12	110.593
C4	C3	C5	112.244	C4	C3	H6	108.667
C5	C3	H6	108.667	H7	C4	H8	108.475
H7	C4	H9	108.345	H8	C4	H9	108.274
H10	C5	H11	108.475	H10	C5	H12	108.345
H11	C5	H12	108.274

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.273
2	C	0.126
3	C	-0.261
4	C	-0.306
5	C	-0.306
6	H	0.180
7	H	0.133
8	H	0.146
9	H	0.141
10	H	0.133
11	H	0.146
12	H	0.141

	x	y	z	Total
	-1.150	3.855	0.000	4.023
CHELPG
AIM
ESP

	x	y	z
x	5.953	-0.600	0.000
y	-0.600	8.482	0.000
z	0.000	0.000	6.686

<r²>	128.238
(<r²>)^1/2	11.324

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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