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	hartrees
Energy at 0K	-211.420035
Energy at 298.15K	-211.427224
HF Energy	-211.420035
Nuclear repulsion energy	158.335479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3024	27.45
2	A'	3118	3016	44.86
3	A'	3039	2940	21.75
4	A'	3036	2936	4.37
5	A'	2308	2233	10.81
6	A'	1504	1455	8.33
7	A'	1493	1444	6.62
8	A'	1413	1367	1.75
9	A'	1332	1288	6.54
10	A'	1186	1148	2.36
11	A'	1114	1077	3.18
12	A'	927	897	0.63
13	A'	766	741	0.56
14	A'	540	522	0.98
15	A'	344	332	0.23
16	A'	277	268	0.87
17	A'	214	207	2.03
18	A"	3125	3022	17.46
19	A"	3114	3012	0.54
20	A"	3036	2937	19.89
21	A"	1483	1434	1.30
22	A"	1481	1433	1.87
23	A"	1391	1346	1.76
24	A"	1307	1264	0.50
25	A"	1125	1089	2.56
26	A"	967	935	0.16
27	A"	925	895	1.35
28	A"	562	544	0.09
29	A"	219	212	0.01
30	A"	183	177	4.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.189	0.000
C2	0.027	-1.087	0.000
C3	-0.438	0.311	0.000
C4	0.027	1.033	1.280
C5	0.027	1.033	-1.280
H6	-1.538	0.269	0.000
H7	-0.372	2.057	1.284
H8	-0.329	0.514	2.179
H9	1.123	1.084	1.318
H10	-0.372	2.057	-1.284
H11	-0.329	0.514	-2.179
H12	1.123	1.084	-1.318

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1658	2.6387	3.4878	3.4878	3.1342	4.5033	3.5490	3.6010	4.5033	3.5490	3.6010
C2	1.1658		1.4729	2.4763	2.4763	2.0707	3.4188	2.7270	2.7663	3.4188	2.7270	2.7663
C3	2.6387	1.4729		1.5414	1.5414	1.1011	2.1681	2.1908	2.1843	2.1681	2.1908	2.1843
C4	3.4878	2.4763	1.5414		2.5601	2.1613	1.0983	1.0970	1.0979	2.7896	3.5155	2.8204
C5	3.4878	2.4763	1.5414	2.5601		2.1613	2.7896	3.5155	2.8204	1.0983	1.0970	1.0979
H6	3.1342	2.0707	1.1011	2.1613	2.1613		2.4909	2.5036	3.0794	2.4909	2.5036	3.0794
H7	4.5033	3.4188	2.1681	1.0983	2.7896	2.4909		1.7834	1.7833	2.5685	3.7910	3.1545
H8	3.5490	2.7270	2.1908	1.0970	3.5155	2.5036	1.7834		1.7816	3.7910	4.3573	3.8289
H9	3.6010	2.7663	2.1843	1.0979	2.8204	3.0794	1.7833	1.7816		3.1545	3.8289	2.6362
H10	4.5033	3.4188	2.1681	2.7896	1.0983	2.4909	2.5685	3.7910	3.1545		1.7834	1.7833
H11	3.5490	2.7270	2.1908	3.5155	1.0970	2.5036	3.7910	4.3573	3.8289	1.7834		1.7816
H12	3.6010	2.7663	2.1843	2.8204	1.0979	3.0794	3.1545	3.8289	2.6362	1.7833	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.405	C2	C3	C4	110.455
C2	C3	C5	110.455	C2	C3	H6	106.210
C3	C4	H7	109.290	C3	C4	H8	111.157
C3	C4	H9	110.581	C3	C5	H10	109.290
C3	C5	H11	111.157	C3	C5	H12	110.581
C4	C3	C5	112.297	C4	C3	H6	108.601
C5	C3	H6	108.601	H7	C4	H8	108.656
H7	C4	H9	108.574	H8	C4	H9	108.522
H10	C5	H11	108.656	H10	C5	H12	108.574
H11	C5	H12	108.522

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

using model chemistry: TPSSh/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	-0.296
2	C	-0.168
3	C	-0.103
4	C	0.713
5	C	0.713
6	H	-0.184
7	H	-0.136
8	H	-0.134
9	H	-0.067
10	H	-0.136
11	H	-0.134
12	H	-0.067

	x	y	z	Total
	-1.193	3.993	0.000	4.167
CHELPG
AIM
ESP

	x	y	z
x	6.926	-0.567	0.000
y	-0.567	9.707	0.000
z	0.000	0.000	7.833

<r²>	130.069
(<r²>)^1/2	11.405

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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