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	hartrees
Energy at 0K	-211.323179
Energy at 298.15K	-211.330444
HF Energy	-211.323179
Nuclear repulsion energy	157.951050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3025	27.50
2	A'	3140	3021	43.92
3	A'	3058	2942	18.46
4	A'	3036	2921	6.75
5	A'	2306	2218	8.03
6	A'	1553	1494	12.60
7	A'	1545	1487	10.13
8	A'	1469	1413	3.32
9	A'	1382	1329	5.01
10	A'	1219	1173	4.71
11	A'	1162	1118	8.55
12	A'	935	900	0.63
13	A'	773	744	0.65
14	A'	559	537	1.57
15	A'	361	347	0.20
16	A'	282	272	0.74
17	A'	218	210	1.46
18	A"	3142	3023	17.27
19	A"	3134	3015	0.53
20	A"	3055	2939	19.71
21	A"	1535	1477	2.33
22	A"	1533	1475	3.07
23	A"	1451	1396	5.67
24	A"	1348	1297	0.46
25	A"	1140	1096	3.71
26	A"	992	955	0.12
27	A"	968	931	2.69
28	A"	570	549	0.55
29	A"	225	216	0.02
30	A"	188	181	3.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.408	-2.199	0.000
C2	0.026	-1.091	0.000
C3	-0.439	0.306	0.000
C4	0.026	1.039	1.282
C5	0.026	1.039	-1.282
H6	-1.539	0.278	0.000
H7	-0.372	2.059	1.286
H8	-0.324	0.526	2.183
H9	1.119	1.094	1.320
H10	-0.372	2.059	-1.286
H11	-0.324	0.526	-2.183
H12	1.119	1.094	-1.320

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1726	2.6448	3.5034	3.5034	3.1505	4.5162	3.5675	3.6189	4.5162	3.5675	3.6189
C2	1.1726		1.4722	2.4854	2.4854	2.0787	3.4253	2.7386	2.7768	3.4253	2.7386	2.7768
C3	2.6448	1.4722		1.5478	1.5478	1.0999	2.1751	2.1967	2.1888	2.1751	2.1967	2.1888
C4	3.5034	2.4854	1.5478		2.5635	2.1610	1.0951	1.0942	1.0951	2.7917	3.5197	2.8224
C5	3.5034	2.4854	1.5478	2.5635		2.1610	2.7917	3.5197	2.8224	1.0951	1.0942	1.0951
H6	3.1505	2.0787	1.0999	2.1610	2.1610		2.4875	2.5101	3.0777	2.4875	2.5101	3.0777
H7	4.5162	3.4253	2.1751	1.0951	2.7917	2.4875		1.7765	1.7762	2.5725	3.7929	3.1536
H8	3.5675	2.7386	2.1967	1.0942	3.5197	2.5101	1.7765		1.7749	3.7929	4.3654	3.8306
H9	3.6189	2.7768	2.1888	1.0951	2.8224	3.0777	1.7762	1.7749		3.1536	3.8306	2.6397
H10	4.5162	3.4253	2.1751	2.7917	1.0951	2.4875	2.5725	3.7929	3.1536		1.7765	1.7762
H11	3.5675	2.7386	2.1967	3.5197	1.0942	2.5101	3.7929	4.3654	3.8306	1.7765		1.7749
H12	3.6189	2.7768	2.1888	2.8224	1.0951	3.0777	3.1536	3.8306	2.6397	1.7762	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.420	C2	C3	C4	110.737
C2	C3	C5	110.737	C2	C3	H6	106.945
C3	C4	H7	109.576	C3	C4	H8	111.340
C3	C4	H9	110.657	C3	C5	H10	109.576
C3	C5	H11	111.340	C3	C5	H12	110.657
C4	C3	C5	111.806	C4	C3	H6	108.213
C5	C3	H6	108.213	H7	C4	H8	108.478
H7	C4	H9	108.378	H8	C4	H9	108.333
H10	C5	H11	108.478	H10	C5	H12	108.378
H11	C5	H12	108.333

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

using model chemistry: B3LYP/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	-0.278
2	C	0.127
3	C	-0.165
4	C	-0.392
5	C	-0.392
6	H	0.182
7	H	0.147
8	H	0.157
9	H	0.155
10	H	0.147
11	H	0.157
12	H	0.155

	x	y	z	Total
	-1.138	3.849	0.000	4.013
CHELPG
AIM
ESP

	x	y	z
x	5.442	-0.696	0.000
y	-0.696	8.042	0.000
z	0.000	0.000	5.921

<r²>	130.535
(<r²>)^1/2	11.425

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

using model chemistry: B3LYP/6-31G

States and conformations

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