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	hartrees
Energy at 0K	-211.278567
Energy at 298.15K	-211.285812
HF Energy	-211.278567
Nuclear repulsion energy	159.116760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3010	14.06
2	A'	3169	3001	27.31
3	A'	3094	2930	6.84
4	A'	3087	2923	10.84
5	A'	2428	2299	8.73
6	A'	1540	1458	9.07
7	A'	1530	1448	8.93
8	A'	1447	1370	3.40
9	A'	1370	1297	6.27
10	A'	1209	1145	2.35
11	A'	1140	1079	5.37
12	A'	951	901	0.87
13	A'	788	746	0.85
14	A'	560	530	1.31
15	A'	356	337	0.27
16	A'	287	272	1.00
17	A'	219	208	2.12
18	A"	3178	3009	10.46
19	A"	3166	2998	0.12
20	A"	3086	2923	11.89
21	A"	1519	1438	3.35
22	A"	1515	1435	0.58
23	A"	1425	1350	3.99
24	A"	1340	1269	0.39
25	A"	1154	1093	1.55
26	A"	984	932	0.71
27	A"	946	895	2.03
28	A"	582	551	0.00
29	A"	222	210	0.10
30	A"	187	178	4.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.407	-2.176	0.000
C2	0.027	-1.084	0.000
C3	-0.446	0.311	0.000
C4	0.027	1.028	1.271
C5	0.027	1.028	-1.271
H6	-1.541	0.269	0.000
H7	-0.365	2.048	1.282
H8	-0.316	0.512	2.170
H9	1.119	1.076	1.296
H10	-0.365	2.048	-1.282
H11	-0.316	0.512	-2.170
H12	1.119	1.076	-1.296

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1558	2.6288	3.4673	3.4673	3.1266	4.4816	3.5294	3.5727	4.4816	3.5294	3.5727
C2	1.1558		1.4730	2.4649	2.4649	2.0718	3.4075	2.7159	2.7462	3.4075	2.7159	2.7462
C3	2.6288	1.4730		1.5338	1.5338	1.0964	2.1607	2.1835	2.1714	2.1607	2.1835	2.1714
C4	3.4673	2.4649	1.5338		2.5418	2.1563	1.0936	1.0924	1.0936	2.7769	3.4967	2.7902
C5	3.4673	2.4649	1.5338	2.5418		2.1563	2.7769	3.4967	2.7902	1.0936	1.0924	1.0936
H6	3.1266	2.0718	1.0964	2.1563	2.1563		2.4882	2.5039	3.0675	2.4882	2.5039	3.0675
H7	4.4816	3.4075	2.1607	1.0936	2.7769	2.4882		1.7760	1.7744	2.5632	3.7790	3.1294
H8	3.5294	2.7159	2.1835	1.0924	3.4967	2.5039	1.7760		1.7733	3.7790	4.3408	3.7944
H9	3.5727	2.7462	2.1714	1.0936	2.7902	3.0675	1.7744	1.7733		3.1294	3.7944	2.5923
H10	4.4816	3.4075	2.1607	2.7769	1.0936	2.4882	2.5632	3.7790	3.1294		1.7760	1.7744
H11	3.5294	2.7159	2.1835	3.4967	1.0924	2.5039	3.7790	4.3408	3.7944	1.7760		1.7733
H12	3.5727	2.7462	2.1714	2.7902	1.0936	3.0675	3.1294	3.7944	2.5923	1.7744	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.516	C2	C3	C4	110.110
C2	C3	C5	110.110	C2	C3	H6	106.554
C3	C4	H7	109.508	C3	C4	H8	111.384
C3	C4	H9	110.348	C3	C5	H10	109.508
C3	C5	H11	111.384	C3	C5	H12	110.348
C4	C3	C5	111.911	C4	C3	H6	108.998
C5	C3	H6	108.998	H7	C4	H8	108.669
H7	C4	H9	108.440	H8	C4	H9	108.423
H10	C5	H11	108.669	H10	C5	H12	108.440
H11	C5	H12	108.423

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

using model chemistry: M06-2X/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	-0.461
2	C	0.325
3	C	-0.207
4	C	-0.475
5	C	-0.475
6	H	0.208
7	H	0.174
8	H	0.187
9	H	0.181
10	H	0.174
11	H	0.187
12	H	0.181

	x	y	z	Total
	-1.126	3.755	0.000	3.921
CHELPG
AIM
ESP

	x	y	z
x	5.539	-0.641	0.000
y	-0.641	7.940	0.000
z	0.000	0.000	6.014

<r²>	128.522
(<r²>)^1/2	11.337

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

using model chemistry: M06-2X/6-31G*

States and conformations

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