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	hartrees
Energy at 0K	-211.184278
Energy at 298.15K	-211.191520
HF Energy	-210.932282
Nuclear repulsion energy	158.346076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3034	20.15
2	A'	3147	3027	36.20
3	A'	3070	2953	6.14
4	A'	3063	2946	14.45
5	A'	2263	2176	3.68
6	A'	1501	1444	9.98
7	A'	1491	1434	6.96
8	A'	1416	1362	2.90
9	A'	1344	1292	7.18
10	A'	1194	1149	2.46
11	A'	1122	1079	3.68
12	A'	937	901	0.50
13	A'	774	744	0.65
14	A'	544	523	0.94
15	A'	356	343	0.22
16	A'	285	275	0.84
17	A'	217	209	2.35
18	A"	3153	3032	13.80
19	A"	3143	3023	0.00
20	A"	3061	2945	16.10
21	A"	1479	1422	3.63
22	A"	1478	1422	0.00
23	A"	1394	1341	3.65
24	A"	1319	1269	0.38
25	A"	1138	1095	2.46
26	A"	976	939	0.21
27	A"	935	899	1.44
28	A"	563	542	0.02
29	A"	223	214	0.01
30	A"	185	178	4.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.191	0.000
C2	0.026	-1.086	0.000
C3	-0.441	0.313	0.000
C4	0.026	1.033	1.277
C5	0.026	1.033	-1.277
H6	-1.541	0.272	0.000
H7	-0.368	2.057	1.284
H8	-0.327	0.517	2.177
H9	1.122	1.081	1.312
H10	-0.368	2.057	-1.284
H11	-0.327	0.517	-2.177
H12	1.122	1.081	-1.312

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1703	2.6450	3.4891	3.4891	3.1424	4.5062	3.5520	3.5973	4.5062	3.5520	3.5973
C2	1.1703		1.4748	2.4738	2.4738	2.0734	3.4182	2.7263	2.7605	3.4182	2.7263	2.7605
C3	2.6450	1.4748		1.5382	1.5382	1.1004	2.1671	2.1895	2.1807	2.1671	2.1895	2.1807
C4	3.4891	2.4738	1.5382		2.5530	2.1593	1.0977	1.0965	1.0975	2.7855	3.5097	2.8115
C5	3.4891	2.4738	1.5382	2.5530		2.1593	2.7855	3.5097	2.8115	1.0977	1.0965	1.0975
H6	3.1424	2.0734	1.1004	2.1593	2.1593		2.4919	2.5043	3.0767	2.4919	2.5043	3.0767
H7	4.5062	3.4182	2.1671	1.0977	2.7855	2.4919		1.7814	1.7814	2.5673	3.7883	3.1482
H8	3.5520	2.7263	2.1895	1.0965	3.5097	2.5043	1.7814		1.7796	3.7883	4.3540	3.8202
H9	3.5973	2.7605	2.1807	1.0975	2.8115	3.0767	1.7814	1.7796		3.1482	3.8202	2.6244
H10	4.5062	3.4182	2.1671	2.7855	1.0977	2.4919	2.5673	3.7883	3.1482		1.7814	1.7814
H11	3.5520	2.7263	2.1895	3.5097	1.0965	2.5043	3.7883	4.3540	3.8202	1.7814		1.7796
H12	3.5973	2.7605	2.1807	2.8115	1.0975	3.0767	3.1482	3.8202	2.6244	1.7814	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.303	C2	C3	C4	110.357
C2	C3	C5	110.357	C2	C3	H6	106.344
C3	C4	H7	109.467	C3	C4	H8	111.299
C3	C4	H9	110.538	C3	C5	H10	109.467
C3	C5	H11	111.299	C3	C5	H12	110.538
C4	C3	C5	112.167	C4	C3	H6	108.708
C5	C3	H6	108.708	H7	C4	H8	108.566
H7	C4	H9	108.490	H8	C4	H9	108.412
H10	C5	H11	108.566	H10	C5	H12	108.490
H11	C5	H12	108.412

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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