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	hartrees
Energy at 0K	-210.337838
Energy at 298.15K	-210.345201
HF Energy	-209.901299
Nuclear repulsion energy	157.953539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2993	28.96
2	A'	3197	2990	46.76
3	A'	3117	2915	14.60
4	A'	3107	2906	7.70
5	A'	2390	2235	4.44
6	A'	1601	1498	12.59
7	A'	1596	1492	8.54
8	A'	1527	1428	4.29
9	A'	1436	1343	5.16
10	A'	1270	1187	3.59
11	A'	1204	1126	8.18
12	A'	969	906	0.18
13	A'	789	738	1.68
14	A'	566	529	1.52
15	A'	372	348	0.25
16	A'	291	272	0.82
17	A'	219	204	1.97
18	A"	3198	2991	17.58
19	A"	3191	2984	0.35
20	A"	3112	2910	19.77
21	A"	1586	1483	2.49
22	A"	1584	1482	2.19
23	A"	1508	1410	6.00
24	A"	1413	1322	0.19
25	A"	1189	1112	3.02
26	A"	1028	961	0.00
27	A"	1000	935	2.27
28	A"	577	540	0.43
29	A"	234	219	0.03
30	A"	188	176	4.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.200	0.000
C2	0.027	-1.096	0.000
C3	-0.440	0.310	0.000
C4	0.027	1.040	1.282
C5	0.027	1.040	-1.282
H6	-1.537	0.280	0.000
H7	-0.367	2.061	1.285
H8	-0.328	0.527	2.179
H9	1.119	1.089	1.319
H10	-0.367	2.061	-1.285
H11	-0.328	0.527	-2.179
H12	1.119	1.089	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1677	2.6489	3.5052	3.5052	3.1504	4.5173	3.5676	3.6147	4.5173	3.5676	3.6147
C2	1.1677		1.4811	2.4909	2.4909	2.0826	3.4309	2.7404	2.7758	3.4309	2.7404	2.7758
C3	2.6489	1.4811		1.5471	1.5471	1.0972	2.1733	2.1929	2.1856	2.1733	2.1929	2.1856
C4	3.5052	2.4909	1.5471		2.5633	2.1598	1.0939	1.0930	1.0939	2.7904	3.5166	2.8212
C5	3.5052	2.4909	1.5471	2.5633		2.1598	2.7904	3.5166	2.8212	1.0939	1.0930	1.0939
H6	3.1504	2.0826	1.0972	2.1598	2.1598		2.4885	2.5041	3.0735	2.4885	2.5041	3.0735
H7	4.5173	3.4309	2.1733	1.0939	2.7904	2.4885		1.7753	1.7756	2.5709	3.7890	3.1521
H8	3.5676	2.7404	2.1929	1.0930	3.5166	2.5041	1.7753		1.7745	3.7890	4.3584	3.8272
H9	3.6147	2.7758	2.1856	1.0939	2.8212	3.0735	1.7756	1.7745		3.1521	3.8272	2.6383
H10	4.5173	3.4309	2.1733	2.7904	1.0939	2.4885	2.5709	3.7890	3.1521		1.7753	1.7756
H11	3.5676	2.7404	2.1929	3.5166	1.0930	2.5041	3.7890	4.3584	3.8272	1.7753		1.7745
H12	3.6147	2.7758	2.1856	2.8212	1.0939	3.0735	3.1521	3.8272	2.6383	1.7756	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.426	C2	C3	C4	110.664
C2	C3	C5	110.664	C2	C3	H6	106.805
C3	C4	H7	109.558	C3	C4	H8	111.155
C3	C4	H9	110.521	C3	C5	H10	109.558
C3	C5	H11	111.155	C3	C5	H12	110.521
C4	C3	C5	111.869	C4	C3	H6	108.325
C5	C3	H6	108.325	H7	C4	H8	108.547
H7	C4	H9	108.513	H8	C4	H9	108.480
H10	C5	H11	108.547	H10	C5	H12	108.513
H11	C5	H12	108.480

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

using model chemistry: CID/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: CID/6-31G

States and conformations

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