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	hartrees
Energy at 0K	-211.193428
Energy at 298.15K	-211.200722
HF Energy	-210.954947
Nuclear repulsion energy	158.930519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3152	28.32
2	A'	3146	3146	44.35
3	A'	3070	3070	18.76
4	A'	3067	3067	4.45
5	A'	2285	2285	2.02
6	A'	1545	1545	13.98
7	A'	1535	1535	8.79
8	A'	1454	1454	4.49
9	A'	1376	1376	5.39
10	A'	1213	1213	3.08
11	A'	1146	1146	4.94
12	A'	942	942	0.46
13	A'	778	778	0.72
14	A'	554	554	1.10
15	A'	358	358	0.19
16	A'	291	291	0.78
17	A'	224	224	1.99
18	A"	3150	3150	16.25
19	A"	3141	3141	0.44
20	A"	3067	3067	18.89
21	A"	1523	1523	4.93
22	A"	1522	1522	0.00
23	A"	1432	1432	5.63
24	A"	1348	1348	0.30
25	A"	1147	1147	2.42
26	A"	988	988	0.13
27	A"	955	955	1.94
28	A"	575	575	0.06
29	A"	232	232	0.01
30	A"	189	189	4.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.181	0.000
C2	0.026	-1.084	0.000
C3	-0.440	0.309	0.000
C4	0.026	1.029	1.275
C5	0.026	1.029	-1.275
H6	-1.534	0.272	0.000
H7	-0.363	2.049	1.286
H8	-0.325	0.517	2.171
H9	1.116	1.078	1.314
H10	-0.363	2.049	-1.286
H11	-0.325	0.517	-2.171
H12	1.116	1.078	-1.314

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1609	2.6300	3.4748	3.4748	3.1276	4.4875	3.5397	3.5850	4.4875	3.5397	3.5850
C2	1.1609		1.4691	2.4679	2.4679	2.0673	3.4089	2.7206	2.7547	3.4089	2.7206	2.7547
C3	2.6300	1.4691		1.5364	1.5364	1.0951	2.1648	2.1843	2.1766	2.1648	2.1843	2.1766
C4	3.4748	2.4679	1.5364		2.5496	2.1526	1.0916	1.0904	1.0913	2.7839	3.5016	2.8093
C5	3.4748	2.4679	1.5364	2.5496		2.1526	2.7839	3.5016	2.8093	1.0916	1.0904	1.0913
H6	3.1276	2.0673	1.0951	2.1526	2.1526		2.4865	2.4976	3.0659	2.4865	2.4976	3.0659
H7	4.4875	3.4089	2.1648	1.0916	2.7839	2.4865		1.7694	1.7694	2.5724	3.7818	3.1451
H8	3.5397	2.7206	2.1843	1.0904	3.5016	2.4976	1.7694		1.7676	3.7818	4.3427	3.8129
H9	3.5850	2.7547	2.1766	1.0913	2.8093	3.0659	1.7694	1.7676		3.1451	3.8129	2.6283
H10	4.4875	3.4089	2.1648	2.7839	1.0916	2.4865	2.5724	3.7818	3.1451		1.7694	1.7694
H11	3.5397	2.7206	2.1843	3.5016	1.0904	2.4976	3.7818	4.3427	3.8129	1.7694		1.7676
H12	3.5850	2.7547	2.1766	2.8093	1.0913	3.0659	3.1451	3.8129	2.6283	1.7694	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.398	C2	C3	C4	110.373
C2	C3	C5	110.373	C2	C3	H6	106.543
C3	C4	H7	109.760	C3	C4	H8	111.383
C3	C4	H9	110.715	C3	C5	H10	109.760
C3	C5	H11	111.383	C3	C5	H12	110.715
C4	C3	C5	112.143	C4	C3	H6	108.609
C5	C3	H6	108.609	H7	C4	H8	108.367
H7	C4	H9	108.302	H8	C4	H9	108.224
H10	C5	H11	108.367	H10	C5	H12	108.302
H11	C5	H12	108.224

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

using model chemistry: B2PLYP/6-311G*

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	-0.237
2	C	0.120
3	C	-0.283
4	C	-0.612
5	C	-0.612
6	H	0.251
7	H	0.223
8	H	0.235
9	H	0.228
10	H	0.223
11	H	0.235
12	H	0.228

	x	y	z	Total
	-1.144	3.759	0.000	3.929
CHELPG
AIM
ESP

	x	y	z
x	5.865	-0.595	0.000
y	-0.595	8.291	0.000
z	0.000	0.000	6.531

<r²>	129.343
(<r²>)^1/2	11.373

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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