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	hartrees
Energy at 0K	-211.384547
Energy at 298.15K	-211.391720
HF Energy	-211.384547
Nuclear repulsion energy	159.614554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3015	18.30
2	A'	3146	3008	34.29
3	A'	3076	2941	4.87
4	A'	3066	2931	13.99
5	A'	2391	2286	11.17
6	A'	1513	1446	10.46
7	A'	1504	1438	9.11
8	A'	1430	1367	4.42
9	A'	1355	1295	5.86
10	A'	1202	1149	3.03
11	A'	1131	1081	4.90
12	A'	939	897	0.59
13	A'	776	742	0.68
14	A'	557	533	1.16
15	A'	360	344	0.24
16	A'	271	259	1.47
17	A'	197	188	1.65
18	A"	3153	3014	12.84
19	A"	3143	3004	0.05
20	A"	3065	2931	15.63
21	A"	1492	1427	4.52
22	A"	1489	1423	0.21
23	A"	1409	1347	4.74
24	A"	1325	1266	0.21
25	A"	1140	1090	2.67
26	A"	979	936	0.41
27	A"	943	902	2.00
28	A"	581	556	0.00
29	A"	192	183	1.33
30	A"	180	172	3.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.396	-2.169	0.000
C2	0.028	-1.082	0.000
C3	-0.437	0.309	0.000
C4	0.028	1.025	1.272
C5	0.028	1.025	-1.272
H6	-1.528	0.264	0.000
H7	-0.364	2.041	1.280
H8	-0.321	0.512	2.166
H9	1.116	1.075	1.308
H10	-0.364	2.041	-1.280
H11	-0.321	0.512	-2.166
H12	1.116	1.075	-1.308

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1476	2.6138	3.4568	3.4568	3.1021	4.4651	3.5203	3.5705	4.4651	3.5203	3.5705
C2	1.1476		1.4662	2.4604	2.4604	2.0578	3.3975	2.7119	2.7465	3.3975	2.7119	2.7465
C3	2.6138	1.4662		1.5318	1.5318	1.0921	2.1551	2.1789	2.1700	2.1551	2.1789	2.1700
C4	3.4568	2.4604	1.5318		2.5438	2.1490	1.0895	1.0884	1.0896	2.7748	3.4937	2.7999
C5	3.4568	2.4604	1.5318	2.5438		2.1490	2.7748	3.4937	2.7999	1.0895	1.0884	1.0896
H6	3.1021	2.0578	1.0921	2.1490	2.1490		2.4801	2.4923	3.0593	2.4801	2.4923	3.0593
H7	4.4651	3.3975	2.1551	1.0895	2.7748	2.4801		1.7678	1.7676	2.5602	3.7706	3.1337
H8	3.5203	2.7119	2.1789	1.0884	3.4937	2.4923	1.7678		1.7662	3.7706	4.3325	3.8013
H9	3.5705	2.7465	2.1700	1.0896	2.7999	3.0593	1.7676	1.7662		3.1337	3.8013	2.6152
H10	4.4651	3.3975	2.1551	2.7748	1.0895	2.4801	2.5602	3.7706	3.1337		1.7678	1.7676
H11	3.5203	2.7119	2.1789	3.4937	1.0884	2.4923	3.7706	4.3325	3.8013	1.7678		1.7662
H12	3.5705	2.7465	2.1700	2.7999	1.0896	3.0593	3.1337	3.8013	2.6152	1.7676	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.810	C2	C3	C4	110.286
C2	C3	C5	110.286	C2	C3	H6	106.171
C3	C4	H7	109.444	C3	C4	H8	111.395
C3	C4	H9	110.609	C3	C5	H10	109.444
C3	C5	H11	111.395	C3	C5	H12	110.609
C4	C3	C5	112.262	C4	C3	H6	108.814
C5	C3	H6	108.814	H7	C4	H8	108.526
H7	C4	H9	108.422	H8	C4	H9	108.370
H10	C5	H11	108.526	H10	C5	H12	108.422
H11	C5	H12	108.370

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.069
2	C	-0.110
3	C	-0.049
4	C	-0.251
5	C	-0.251
6	H	0.126
7	H	0.095
8	H	0.106
9	H	0.100
10	H	0.095
11	H	0.106
12	H	0.100

	x	y	z	Total
	-1.180	3.936	0.000	4.109
CHELPG
AIM
ESP

	x	y	z
x	6.330	-0.550	0.000
y	-0.550	8.811	0.000
z	0.000	0.000	7.100

<r²>	128.150
(<r²>)^1/2	11.320

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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