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	hartrees
Energy at 0K	-211.166671
Energy at 298.15K	-211.173959
HF Energy	-210.919823
Nuclear repulsion energy	158.756132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	21.20
2	A'	3178	3178	35.97
3	A'	3094	3094	15.90
4	A'	3088	3088	4.82
5	A'	2300	2300	1.79
6	A'	1548	1548	8.20
7	A'	1539	1539	6.56
8	A'	1458	1458	1.97
9	A'	1376	1376	6.98
10	A'	1218	1218	2.49
11	A'	1147	1147	4.52
12	A'	947	947	0.57
13	A'	781	781	0.68
14	A'	553	553	1.14
15	A'	357	357	0.21
16	A'	292	292	0.81
17	A'	223	223	2.33
18	A"	3183	3183	13.35
19	A"	3174	3174	0.38
20	A"	3091	3091	15.59
21	A"	1528	1528	2.77
22	A"	1526	1526	0.50
23	A"	1437	1437	2.25
24	A"	1353	1353	0.66
25	A"	1152	1152	2.06
26	A"	991	991	0.20
27	A"	956	956	1.85
28	A"	569	569	0.04
29	A"	236	236	0.01
30	A"	187	187	4.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.405	-2.189	0.000
C2	0.027	-1.084	0.000
C3	-0.439	0.312	0.000
C4	0.027	1.032	1.274
C5	0.027	1.032	-1.274
H6	-1.534	0.274	0.000
H7	-0.364	2.050	1.283
H8	-0.324	0.519	2.170
H9	1.116	1.080	1.310
H10	-0.364	2.050	-1.283
H11	-0.324	0.519	-2.170
H12	1.116	1.080	-1.310

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1679	2.6392	3.4837	3.4837	3.1342	4.4951	3.5450	3.5923	4.4951	3.5450	3.5923
C2	1.1679		1.4714	2.4695	2.4695	2.0682	3.4090	2.7198	2.7542	3.4090	2.7198	2.7542
C3	2.6392	1.4714		1.5358	1.5358	1.0948	2.1620	2.1824	2.1739	2.1620	2.1824	2.1739
C4	3.4837	2.4695	1.5358		2.5484	2.1521	1.0909	1.0898	1.0908	2.7803	3.4994	2.8051
C5	3.4837	2.4695	1.5358	2.5484		2.1521	2.7803	3.4994	2.8051	1.0909	1.0898	1.0908
H6	3.1342	2.0682	1.0948	2.1521	2.1521		2.4841	2.4960	3.0636	2.4841	2.4960	3.0636
H7	4.4951	3.4090	2.1620	1.0909	2.7803	2.4841		1.7702	1.7694	2.5663	3.7774	3.1395
H8	3.5450	2.7198	2.1824	1.0898	3.4994	2.4960	1.7702		1.7680	3.7774	4.3391	3.8076
H9	3.5923	2.7542	2.1739	1.0908	2.8051	3.0636	1.7694	1.7680		3.1395	3.8076	2.6209
H10	4.4951	3.4090	2.1620	2.7803	1.0909	2.4841	2.5663	3.7774	3.1395		1.7702	1.7694
H11	3.5450	2.7198	2.1824	3.4994	1.0898	2.4960	3.7774	4.3391	3.8076	1.7702		1.7680
H12	3.5923	2.7542	2.1739	2.8051	1.0908	3.0636	3.1395	3.8076	2.6209	1.7694	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.534	C2	C3	C4	110.391
C2	C3	C5	110.391	C2	C3	H6	106.479
C3	C4	H7	109.625	C3	C4	H8	111.309
C3	C4	H9	110.567	C3	C5	H10	109.625
C3	C5	H11	111.309	C3	C5	H12	110.567
C4	C3	C5	112.125	C4	C3	H6	108.631
C5	C3	H6	108.631	H7	C4	H8	108.529
H7	C4	H9	108.391	H8	C4	H9	108.344
H10	C5	H11	108.529	H10	C5	H12	108.391
H11	C5	H12	108.344

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

using model chemistry: B2PLYP=FULL/6-31G**

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/6-31G**

States and conformations

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