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	hartrees
Energy at 0K	-211.311562
Energy at 298.15K	-211.318807
HF Energy	-211.311562
Nuclear repulsion energy	158.660199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3041	15.78
2	A'	3145	3035	27.07
3	A'	3055	2948	15.96
4	A'	3048	2941	4.64
5	A'	2362	2279	9.62
6	A'	1482	1430	8.96
7	A'	1469	1418	9.37
8	A'	1400	1351	2.19
9	A'	1334	1288	7.51
10	A'	1185	1144	3.55
11	A'	1115	1076	4.75
12	A'	939	906	0.96
13	A'	781	754	0.62
14	A'	551	532	1.19
15	A'	350	338	0.13
16	A'	286	276	0.74
17	A'	221	213	1.64
18	A"	3150	3040	9.86
19	A"	3142	3032	0.37
20	A"	3053	2946	16.64
21	A"	1458	1407	3.16
22	A"	1455	1405	0.82
23	A"	1379	1331	2.99
24	A"	1311	1265	0.72
25	A"	1137	1097	2.77
26	A"	970	936	0.39
27	A"	930	897	2.32
28	A"	572	552	0.08
29	A"	227	219	0.02
30	A"	188	181	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.401	-2.183	0.000
C2	0.027	-1.083	0.000
C3	-0.434	0.312	0.000
C4	0.027	1.029	1.276
C5	0.027	1.029	-1.276
H6	-1.538	0.267	0.000
H7	-0.370	2.056	1.289
H8	-0.327	0.509	2.178
H9	1.125	1.083	1.319
H10	-0.370	2.056	-1.289
H11	-0.327	0.509	-2.178
H12	1.125	1.083	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1622	2.6315	3.4768	3.4768	3.1250	4.4973	3.5387	3.5960	4.4973	3.5387	3.5960
C2	1.1622		1.4694	2.4676	2.4676	2.0670	3.4162	2.7209	2.7633	3.4162	2.7209	2.7633
C3	2.6315	1.4694		1.5345	1.5345	1.1047	2.1693	2.1895	2.1828	2.1693	2.1895	2.1828
C4	3.4768	2.4676	1.5345		2.5520	2.1580	1.1006	1.0995	1.1007	2.7913	3.5107	2.8182
C5	3.4768	2.4676	1.5345	2.5520		2.1580	2.7913	3.5107	2.8182	1.1006	1.0995	1.1007
H6	3.1250	2.0670	1.1047	2.1580	2.1580		2.4948	2.5037	3.0817	2.4948	2.5037	3.0817
H7	4.4973	3.4162	2.1693	1.1006	2.7913	2.4948		1.7842	1.7841	2.5785	3.7967	3.1597
H8	3.5387	2.7209	2.1895	1.0995	3.5107	2.5037	1.7842		1.7822	3.7967	4.3559	3.8294
H9	3.5960	2.7633	2.1828	1.1007	2.8182	3.0817	1.7841	1.7822		3.1597	3.8294	2.6374
H10	4.4973	3.4162	2.1693	2.7913	1.1006	2.4948	2.5785	3.7967	3.1597		1.7842	1.7841
H11	3.5387	2.7209	2.1895	3.5107	1.0995	2.5037	3.7967	4.3559	3.8294	1.7842		1.7822
H12	3.5960	2.7633	2.1828	2.8182	1.1007	3.0817	3.1597	3.8294	2.6374	1.7841	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.516	C2	C3	C4	110.448
C2	C3	C5	110.448	C2	C3	H6	105.970
C3	C4	H7	109.725	C3	C4	H8	111.379
C3	C4	H9	110.784	C3	C5	H10	109.725
C3	C5	H11	111.379	C3	C5	H12	110.784
C4	C3	C5	112.514	C4	C3	H6	108.606
C5	C3	H6	108.606	H7	C4	H8	108.375
H7	C4	H9	108.291	H8	C4	H9	108.195
H10	C5	H11	108.375	H10	C5	H12	108.291
H11	C5	H12	108.195

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

using model chemistry: B3PW91/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	-0.144
2	C	-0.015
3	C	-0.188
4	C	-0.035
5	C	-0.035
6	H	0.074
7	H	0.050
8	H	0.062
9	H	0.060
10	H	0.050
11	H	0.062
12	H	0.060

	x	y	z	Total
	-1.097	3.740	0.000	3.897
CHELPG
AIM
ESP

	x	y	z
x	5.803	-0.580	0.000
y	-0.580	8.305	0.000
z	0.000	0.000	6.543

<r²>	129.068
(<r²>)^1/2	11.361

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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