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	hartrees
Energy at 0K	-211.104696
Energy at 298.15K	-211.111814
HF Energy	-211.104696
Nuclear repulsion energy	157.943778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3045	16.87
2	A'	3081	3038	29.70
3	A'	2996	2955	15.74
4	A'	2974	2933	4.85
5	A'	2275	2244	7.29
6	A'	1475	1455	9.20
7	A'	1465	1445	7.86
8	A'	1382	1363	2.24
9	A'	1304	1286	5.93
10	A'	1160	1144	3.19
11	A'	1091	1076	4.90
12	A'	915	902	1.81
13	A'	761	750	0.36
14	A'	538	531	1.27
15	A'	342	338	0.14
16	A'	279	275	0.66
17	A'	214	211	1.84
18	A"	3087	3045	11.62
19	A"	3078	3036	0.24
20	A"	2994	2953	14.78
21	A"	1454	1434	2.42
22	A"	1451	1431	1.50
23	A"	1361	1342	3.52
24	A"	1277	1260	0.83
25	A"	1101	1086	2.59
26	A"	948	935	0.20
27	A"	912	899	2.63
28	A"	555	547	0.10
29	A"	225	221	0.01
30	A"	180	178	3.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.196	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	-1.545	0.272	0.000
H7	-0.371	2.063	1.289
H8	-0.327	0.518	2.186
H9	1.125	1.088	1.320
H10	-0.371	2.063	-1.289
H11	-0.327	0.518	-2.186
H12	1.125	1.088	-1.320

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1739	2.6455	3.4970	3.4970	3.1465	4.5174	3.5615	3.6121	4.5174	3.5615	3.6121
C2	1.1739		1.4716	2.4780	2.4780	2.0762	3.4255	2.7341	2.7711	3.4255	2.7341	2.7711
C3	2.6455	1.4716		1.5434	1.5434	1.1070	2.1765	2.1986	2.1895	2.1765	2.1986	2.1895
C4	3.4970	2.4780	1.5434		2.5621	2.1659	1.1016	1.1003	1.1014	2.7961	3.5230	2.8246
C5	3.4970	2.4780	1.5434	2.5621		2.1659	2.7961	3.5230	2.8246	1.1016	1.1003	1.1014
H6	3.1465	2.0762	1.1070	2.1659	2.1659		2.4997	2.5144	3.0887	2.4997	2.5144	3.0887
H7	4.5174	3.4255	2.1765	1.1016	2.7961	2.4997		1.7870	1.7858	2.5778	3.8030	3.1617
H8	3.5615	2.7341	2.1986	1.1003	3.5230	2.5144	1.7870		1.7842	3.8030	4.3718	3.8377
H9	3.6121	2.7711	2.1895	1.1014	2.8246	3.0887	1.7858	1.7842		3.1617	3.8377	2.6406
H10	4.5174	3.4255	2.1765	2.7961	1.1016	2.4997	2.5778	3.8030	3.1617		1.7870	1.7858
H11	3.5615	2.7341	2.1986	3.5230	1.1003	2.5144	3.8030	4.3718	3.8377	1.7870		1.7842
H12	3.6121	2.7711	2.1895	2.8246	1.1014	3.0887	3.1617	3.8377	2.6406	1.7858	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.454	C2	C3	C4	110.526
C2	C3	C5	110.526	C2	C3	H6	106.391
C3	C4	H7	109.615	C3	C4	H8	111.431
C3	C4	H9	110.645	C3	C5	H10	109.615
C3	C5	H11	111.431	C3	C5	H12	110.645
C4	C3	C5	112.203	C4	C3	H6	108.491
C5	C3	H6	108.491	H7	C4	H8	108.494
H7	C4	H9	108.311	H8	C4	H9	108.261
H10	C5	H11	108.494	H10	C5	H12	108.311
H11	C5	H12	108.261

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	0.354
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	Total
	-1.088	3.740	0.000	3.895
CHELPG
AIM
ESP

	x	y	z
x	5.708	-0.685	0.000
y	-0.685	8.466	0.000
z	0.000	0.000	6.353

<r²>	130.031
(<r²>)^1/2	11.403

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-)