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	hartrees
Energy at 0K	-210.151299
Energy at 298.15K	-210.158743
HF Energy	-210.151299
Nuclear repulsion energy	158.701168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3030	19.86
2	A'	3146	3024	23.86
3	A'	3070	2951	3.93
4	A'	3066	2947	9.94
5	A'	2345	2254	4.23
6	A'	1566	1506	16.98
7	A'	1559	1499	11.57
8	A'	1464	1407	7.47
9	A'	1385	1332	2.08
10	A'	1217	1170	6.14
11	A'	1168	1122	11.56
12	A'	937	901	1.36
13	A'	783	753	0.43
14	A'	593	570	1.85
15	A'	363	349	0.15
16	A'	301	290	0.84
17	A'	239	230	0.81
18	A"	3149	3026	10.50
19	A"	3141	3020	1.48
20	A"	3064	2945	13.29
21	A"	1545	1485	2.42
22	A"	1545	1485	3.94
23	A"	1446	1390	11.84
24	A"	1337	1285	0.07
25	A"	1136	1092	3.96
26	A"	993	954	0.32
27	A"	971	933	4.73
28	A"	622	598	0.42
29	A"	235	226	0.06
30	A"	216	207	2.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.211	0.000
C2	-0.108	-1.075	0.000
C3	-0.417	0.353	0.000
C4	0.153	1.019	1.274
C5	0.153	1.019	-1.274
H6	-1.512	0.459	0.000
H7	-0.107	2.084	1.273
H8	-0.257	0.556	2.177
H9	1.244	0.922	1.290
H10	-0.107	2.084	-1.273
H11	-0.257	0.556	-2.177
H12	1.244	0.922	-1.290

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1655	2.6270	3.4729	3.4729	3.1465	4.4876	3.5447	3.5598	4.4876	3.5447	3.5598
C2	1.1655		1.4615	2.4655	2.4655	2.0795	3.4063	2.7243	2.7350	3.4063	2.7243	2.7350
C3	2.6270	1.4615		1.5465	1.5465	1.0994	2.1712	2.1922	2.1787	2.1712	2.1922	2.1787
C4	3.4729	2.4655	1.5465		2.5475	2.1696	1.0957	1.0948	1.0953	2.7727	3.5057	2.7877
C5	3.4729	2.4655	1.5465	2.5475		2.1696	2.7727	3.5057	2.7877	1.0957	1.0948	1.0953
H6	3.1465	2.0795	1.0994	2.1696	2.1696		2.4972	2.5143	3.0773	2.4972	2.5143	3.0773
H7	4.4876	3.4063	2.1712	1.0957	2.7727	2.4972		1.7817	1.7816	2.5465	3.7764	3.1214
H8	3.5447	2.7243	2.1922	1.0948	3.5057	2.5143	1.7817		1.7814	3.7764	4.3538	3.7954
H9	3.5598	2.7350	2.1787	1.0953	2.7877	3.0773	1.7816	1.7814		3.1214	3.7954	2.5797
H10	4.4876	3.4063	2.1712	2.7727	1.0957	2.4972	2.5465	3.7764	3.1214		1.7817	1.7816
H11	3.5447	2.7243	2.1922	3.5057	1.0948	2.5143	3.7764	4.3538	3.7954	1.7817		1.7814
H12	3.5598	2.7350	2.1787	2.7877	1.0953	3.0773	3.1214	3.7954	2.5797	1.7816	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.306	C2	C3	C4	110.065
C2	C3	C5	110.065	C2	C3	H6	107.751
C3	C4	H7	109.324	C3	C4	H8	111.031
C3	C4	H9	109.937	C3	C5	H10	109.324
C3	C5	H11	111.031	C3	C5	H12	109.937
C4	C3	C5	110.899	C4	C3	H6	108.995
C5	C3	H6	108.995	H7	C4	H8	108.846
H7	C4	H9	108.806	H8	C4	H9	108.856
H10	C5	H11	108.846	H10	C5	H12	108.806
H11	C5	H12	108.856

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

using model chemistry: B3PW91/3-21G

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	-0.497
2	C	0.400
3	C	-0.395
4	C	-0.577
5	C	-0.577
6	H	0.276
7	H	0.222
8	H	0.233
9	H	0.230
10	H	0.222
11	H	0.233
12	H	0.230

	x	y	z	Total
	-0.629	3.737	0.000	3.790
CHELPG
AIM
ESP

	x	y	z
x	5.028	-0.347	0.000
y	-0.347	7.611	0.000
z	0.000	0.000	5.633

<r²>	128.737
(<r²>)^1/2	11.346

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

using model chemistry: B3PW91/3-21G

States and conformations

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