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	hartrees
Energy at 0K	-208.832651
Energy at 298.15K	-208.840370
HF Energy	-208.832651
Nuclear repulsion energy	159.720551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2974	32.32
2	A'	3277	2968	32.56
3	A'	3236	2931	0.69
4	A'	3210	2907	14.18
5	A'	2581	2337	7.42
6	A'	1678	1520	15.38
7	A'	1671	1514	7.83
8	A'	1589	1439	5.86
9	A'	1505	1363	3.09
10	A'	1312	1188	5.69
11	A'	1267	1147	13.01
12	A'	978	886	0.51
13	A'	816	739	1.73
14	A'	635	575	2.61
15	A'	391	354	0.23
16	A'	326	296	1.43
17	A'	258	233	1.12
18	A"	3279	2969	14.66
19	A"	3271	2963	1.67
20	A"	3207	2904	18.29
21	A"	1659	1503	4.68
22	A"	1657	1501	0.29
23	A"	1570	1422	6.90
24	A"	1450	1313	0.00
25	A"	1219	1104	2.95
26	A"	1056	957	2.59
27	A"	1038	940	1.42
28	A"	670	607	0.23
29	A"	251	228	0.12
30	A"	234	212	3.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.152	-2.190	0.000
C2	-0.102	-1.079	0.000
C3	-0.418	0.350	0.000
C4	0.152	1.014	1.273
C5	0.152	1.014	-1.273
H6	-1.498	0.448	0.000
H7	-0.108	2.066	1.279
H8	-0.251	0.553	2.166
H9	1.231	0.923	1.290
H10	-0.108	2.066	-1.279
H11	-0.251	0.553	-2.166
H12	1.231	0.923	-1.290

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1399	2.6037	3.4486	3.4486	3.1117	4.4523	3.5187	3.5390	4.4523	3.5187	3.5390
C2	1.1399		1.4638	2.4636	2.4636	2.0688	3.3955	2.7162	2.7299	3.3955	2.7162	2.7299
C3	2.6037	1.4638		1.5451	1.5451	1.0841	2.1625	2.1818	2.1709	2.1625	2.1818	2.1709
C4	3.4486	2.4636	1.5451		2.5464	2.1595	1.0835	1.0826	1.0830	2.7724	3.4932	2.7829
C5	3.4486	2.4636	1.5451	2.5464		2.1595	2.7724	3.4932	2.7829	1.0835	1.0826	1.0830
H6	3.1117	2.0688	1.0841	2.1595	2.1595		2.4870	2.5013	3.0556	2.4870	2.5013	3.0556
H7	4.4523	3.3955	2.1625	1.0835	2.7724	2.4870		1.7598	1.7605	2.5574	3.7650	3.1144
H8	3.5187	2.7162	2.1818	1.0826	3.4932	2.5013	1.7598		1.7606	3.7650	4.3318	3.7787
H9	3.5390	2.7299	2.1709	1.0830	2.7829	3.0556	1.7605	1.7606		3.1144	3.7787	2.5807
H10	4.4523	3.3955	2.1625	2.7724	1.0835	2.4870	2.5574	3.7650	3.1144		1.7598	1.7605
H11	3.5187	2.7162	2.1818	3.4932	1.0826	2.5013	3.7650	4.3318	3.7787	1.7598		1.7606
H12	3.5390	2.7299	2.1709	2.7829	1.0830	3.0556	3.1144	3.7787	2.5807	1.7605	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.582	C2	C3	C4	109.893
C2	C3	C5	109.893	C2	C3	H6	107.642
C3	C4	H7	109.460	C3	C4	H8	111.037
C3	C4	H9	110.142	C3	C5	H10	109.460
C3	C5	H11	111.037	C3	C5	H12	110.142
C4	C3	C5	110.982	C4	C3	H6	109.180
C5	C3	H6	109.180	H7	C4	H8	108.673
H7	C4	H9	108.703	H8	C4	H9	108.778
H10	C5	H11	108.673	H10	C5	H12	108.703
H11	C5	H12	108.778

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

using model chemistry: HF/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	-0.515
2	C	0.380
3	C	-0.384
4	C	-0.543
5	C	-0.543
6	H	0.279
7	H	0.215
8	H	0.226
9	H	0.222
10	H	0.215
11	H	0.226
12	H	0.222

	x	y	z	Total
	-0.696	3.966	0.000	4.027
CHELPG
AIM
ESP

	x	y	z
x	4.888	-0.337	0.000
y	-0.337	7.248	0.000
z	0.000	0.000	5.419

<r²>	128.241
(<r²>)^1/2	11.324

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

using model chemistry: HF/3-21G

States and conformations

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