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	hartrees
Energy at 0K	-211.104699
Energy at 298.15K	-211.111814
HF Energy	-211.104699
Nuclear repulsion energy	157.939204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3046	17.11
2	A'	3081	3039	29.38
3	A'	2997	2956	15.78
4	A'	2974	2933	4.88
5	A'	2276	2244	7.28
6	A'	1476	1455	9.00
7	A'	1465	1445	8.14
8	A'	1382	1363	2.18
9	A'	1304	1286	5.96
10	A'	1160	1144	3.17
11	A'	1091	1076	4.86
12	A'	914	902	1.82
13	A'	761	750	0.36
14	A'	538	531	1.28
15	A'	342	338	0.14
16	A'	278	274	0.67
17	A'	213	210	1.81
18	A"	3087	3045	11.38
19	A"	3078	3036	0.50
20	A"	2995	2954	14.76
21	A"	1453	1433	2.80
22	A"	1451	1431	1.14
23	A"	1360	1342	3.49
24	A"	1277	1259	0.84
25	A"	1101	1086	2.59
26	A"	948	935	0.21
27	A"	912	899	2.62
28	A"	555	547	0.11
29	A"	224	221	0.01
30	A"	180	177	3.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.197	0.000
C2	0.026	-1.086	0.000
C3	-0.438	0.310	0.000
C4	0.026	1.035	1.281
C5	0.026	1.035	-1.281
H6	-1.544	0.271	0.000
H7	-0.372	2.062	1.289
H8	-0.325	0.517	2.186
H9	1.126	1.090	1.319
H10	-0.372	2.062	-1.289
H11	-0.325	0.517	-2.186
H12	1.126	1.090	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1739	2.6455	3.4976	3.4976	3.1458	4.5177	3.5609	3.6146	4.5177	3.5609	3.6146
C2	1.1739		1.4716	2.4783	2.4783	2.0760	3.4256	2.7337	2.7725	3.4256	2.7337	2.7725
C3	2.6455	1.4716		1.5434	1.5434	1.1070	2.1763	2.1987	2.1895	2.1763	2.1987	2.1895
C4	3.4976	2.4783	1.5434		2.5620	2.1659	1.1016	1.1003	1.1014	2.7965	3.5230	2.8238
C5	3.4976	2.4783	1.5434	2.5620		2.1659	2.7965	3.5230	2.8238	1.1016	1.1003	1.1014
H6	3.1458	2.0760	1.1070	2.1659	2.1659		2.4987	2.5151	3.0886	2.4987	2.5151	3.0886
H7	4.5177	3.4256	2.1763	1.1016	2.7965	2.4987		1.7870	1.7858	2.5787	3.8036	3.1613
H8	3.5609	2.7337	2.1987	1.1003	3.5230	2.5151	1.7870		1.7842	3.8036	4.3719	3.8367
H9	3.6146	2.7725	2.1895	1.1014	2.8238	3.0886	1.7858	1.7842		3.1613	3.8367	2.6388
H10	4.5177	3.4256	2.1763	2.7965	1.1016	2.4987	2.5787	3.8036	3.1613		1.7870	1.7858
H11	3.5609	2.7337	2.1987	3.5230	1.1003	2.5151	3.8036	4.3719	3.8367	1.7870		1.7842
H12	3.6146	2.7725	2.1895	2.8238	1.1014	3.0886	3.1613	3.8367	2.6388	1.7858	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.517	C2	C3	C4	110.545
C2	C3	C5	110.545	C2	C3	H6	106.372
C3	C4	H7	109.603	C3	C4	H8	111.437
C3	C4	H9	110.644	C3	C5	H10	109.603
C3	C5	H11	111.437	C3	C5	H12	110.644
C4	C3	C5	112.195	C4	C3	H6	108.485
C5	C3	H6	108.485	H7	C4	H8	108.497
H7	C4	H9	108.311	H8	C4	H9	108.265
H10	C5	H11	108.497	H10	C5	H12	108.311
H11	C5	H12	108.265

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

using model chemistry: PBEPBE/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	0.354
3	C	-0.182
4	C	-0.354
5	C	-0.354
6	H	0.165
7	H	0.132
8	H	0.144
9	H	0.143
10	H	0.132
11	H	0.144
12	H	0.143

	x	y	z
x	5.707	-0.683	0.000
y	-0.683	8.468	0.000
z	0.000	0.000	6.353

<r²>	130.049
(<r²>)^1/2	11.404

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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