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	hartrees
Energy at 0K	-210.943023
Energy at 298.15K	-210.950340
HF Energy	-210.064277
Nuclear repulsion energy	159.268821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	2993	23.87
2	A'	3153	2988	44.04
3	A'	3090	2928	4.34
4	A'	3072	2911	14.93
5	A'	2359	2235	1.31
6	A'	1536	1455	10.48
7	A'	1531	1451	4.91
8	A'	1464	1387	2.92
9	A'	1382	1310	6.77
10	A'	1225	1161	1.55
11	A'	1149	1089	3.56
12	A'	954	904	0.09
13	A'	784	743	1.05
14	A'	552	523	0.63
15	A'	359	340	0.26
16	A'	295	279	0.77
17	A'	223	212	2.31
18	A"	3157	2991	16.04
19	A"	3148	2983	0.16
20	A"	3070	2908	16.60
21	A"	1518	1439	2.85
22	A"	1514	1434	0.37
23	A"	1442	1366	2.57
24	A"	1364	1293	0.31
25	A"	1163	1102	2.61
26	A"	997	945	0.16
27	A"	963	912	0.84
28	A"	572	542	0.15
29	A"	226	214	0.02
30	A"	188	178	4.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.413	-2.173	0.000
C2	0.025	-1.084	0.000
C3	-0.446	0.311	0.000
C4	0.025	1.027	1.270
C5	0.025	1.027	-1.270
H6	-1.538	0.270	0.000
H7	-0.355	2.049	1.277
H8	-0.329	0.517	2.166
H9	1.115	1.063	1.305
H10	-0.355	2.049	-1.277
H11	-0.329	0.517	-2.166
H12	1.115	1.063	-1.305

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1557	2.6279	3.4643	3.4643	3.1265	4.4772	3.5325	3.5588	4.4772	3.5325	3.5588
C2	1.1557		1.4723	2.4636	2.4636	2.0683	3.4047	2.7168	2.7386	3.4047	2.7168	2.7386
C3	2.6279	1.4723		1.5324	1.5324	1.0928	2.1587	2.1788	2.1691	2.1587	2.1788	2.1691
C4	3.4643	2.4636	1.5324		2.5405	2.1516	1.0909	1.0899	1.0911	2.7709	3.4918	2.7964
C5	3.4643	2.4636	1.5324	2.5405		2.1516	2.7709	3.4918	2.7964	1.0909	1.0899	1.0911
H6	3.1265	2.0683	1.0928	2.1516	2.1516		2.4884	2.4923	3.0610	2.4884	2.4923	3.0610
H7	4.4772	3.4047	2.1587	1.0909	2.7709	2.4884		1.7713	1.7710	2.5538	3.7683	3.1306
H8	3.5325	2.7168	2.1788	1.0899	3.4918	2.4923	1.7713		1.7683	3.7683	4.3317	3.7988
H9	3.5588	2.7386	2.1691	1.0911	2.7964	3.0610	1.7710	1.7683		3.1306	3.7988	2.6095
H10	4.4772	3.4047	2.1587	2.7709	1.0909	2.4884	2.5538	3.7683	3.1306		1.7713	1.7710
H11	3.5325	2.7168	2.1788	3.4918	1.0899	2.4923	3.7683	4.3317	3.7988	1.7713		1.7683
H12	3.5588	2.7386	2.1691	2.7964	1.0911	3.0610	3.1306	3.7988	2.6095	1.7710	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.055	C2	C3	C4	110.141
C2	C3	C5	110.141	C2	C3	H6	106.541
C3	C4	H7	109.606	C3	C4	H8	111.258
C3	C4	H9	110.413	C3	C5	H10	109.606
C3	C5	H11	111.258	C3	C5	H12	110.413
C4	C3	C5	111.979	C4	C3	H6	108.937
C5	C3	H6	108.937	H7	C4	H8	108.630
H7	C4	H9	108.518	H8	C4	H9	108.349
H10	C5	H11	108.630	H10	C5	H12	108.518
H11	C5	H12	108.349

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

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

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