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	hartrees
Energy at 0K	-210.022938
Energy at 298.15K	-210.030506
HF Energy	-210.022938
Nuclear repulsion energy	159.414543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	2972	38.67
2	A'	3258	2967	58.45
3	A'	3207	2920	2.63
4	A'	3182	2897	20.07
5	A'	2572	2342	19.62
6	A'	1608	1465	8.46
7	A'	1598	1455	6.79
8	A'	1535	1398	2.98
9	A'	1460	1329	10.94
10	A'	1285	1170	3.27
11	A'	1212	1103	5.55
12	A'	987	899	0.26
13	A'	810	738	3.07
14	A'	596	542	1.70
15	A'	380	346	0.47
16	A'	312	284	1.80
17	A'	242	220	3.04
18	A"	3260	2969	21.50
19	A"	3250	2960	0.03
20	A"	3177	2893	21.98
21	A"	1587	1445	2.85
22	A"	1585	1444	0.35
23	A"	1515	1379	2.42
24	A"	1437	1308	0.19
25	A"	1219	1110	1.83
26	A"	1041	948	0.38
27	A"	1003	914	1.21
28	A"	625	569	0.13
29	A"	240	218	0.01
30	A"	209	190	6.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.395	-2.169	0.000
C2	0.029	-1.092	0.000
C3	-0.436	0.314	0.000
C4	0.029	1.027	1.276
C5	0.029	1.027	-1.276
H6	-1.526	0.269	0.000
H7	-0.361	2.044	1.287
H8	-0.327	0.511	2.166
H9	1.117	1.074	1.318
H10	-0.361	2.044	-1.287
H11	-0.327	0.511	-2.166
H12	1.117	1.074	-1.318

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1373	2.6186	3.4605	3.4605	3.1036	4.4694	3.5210	3.5742	4.4694	3.5210	3.5742
C2	1.1373		1.4813	2.4734	2.4734	2.0664	3.4122	2.7186	2.7589	3.4122	2.7186	2.7589
C3	2.6186	1.4813		1.5338	1.5338	1.0901	2.1571	2.1781	2.1740	2.1571	2.1781	2.1740
C4	3.4605	2.4734	1.5338		2.5520	2.1492	1.0896	1.0886	1.0895	2.7847	3.4989	2.8131
C5	3.4605	2.4734	1.5338	2.5520		2.1492	2.7847	3.4989	2.8131	1.0896	1.0886	1.0895
H6	3.1036	2.0664	1.0901	2.1492	2.1492		2.4821	2.4879	3.0605	2.4821	2.4879	3.0605
H7	4.4694	3.4122	2.1571	1.0896	2.7847	2.4821		1.7675	1.7683	2.5734	3.7781	3.1480
H8	3.5210	2.7186	2.1781	1.0886	3.4989	2.4879	1.7675		1.7663	3.7781	4.3328	3.8131
H9	3.5742	2.7589	2.1740	1.0895	2.8131	3.0605	1.7683	1.7663		3.1480	3.8131	2.6357
H10	4.4694	3.4122	2.1571	2.7847	1.0896	2.4821	2.5734	3.7781	3.1480		1.7675	1.7683
H11	3.5210	2.7186	2.1781	3.4989	1.0886	2.4879	3.7781	4.3328	3.8131	1.7675		1.7663
H12	3.5742	2.7589	2.1740	2.8131	1.0895	3.0605	3.1480	3.8131	2.6357	1.7683	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.561	C2	C3	C4	110.223
C2	C3	C5	110.223	C2	C3	H6	105.948
C3	C4	H7	109.456	C3	C4	H8	111.179
C3	C4	H9	110.799	C3	C5	H10	109.456
C3	C5	H11	111.179	C3	C5	H12	110.799
C4	C3	C5	112.588	C4	C3	H6	108.810
C5	C3	H6	108.810	H7	C4	H8	108.476
H7	C4	H9	108.484	H8	C4	H9	108.374
H10	C5	H11	108.476	H10	C5	H12	108.484
H11	C5	H12	108.374

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.299
2	C	-0.239
3	C	-0.595
4	C	0.730
5	C	0.730
6	H	-0.019
7	H	-0.064
8	H	-0.073
9	H	-0.017
10	H	-0.064
11	H	-0.073
12	H	-0.017

	x	y	z	Total
	-1.255	4.212	0.000	4.395
CHELPG
AIM
ESP

	x	y	z
x	6.476	-0.487	0.000
y	-0.487	8.814	0.000
z	0.000	0.000	7.224

<r²>	129.084
(<r²>)^1/2	11.362

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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