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	hartrees
Energy at 0K	-210.961716
Energy at 298.15K	-210.969022
HF Energy	-210.070073
Nuclear repulsion energy	159.422101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	2950	18.26
2	A'	3153	2944	33.38
3	A'	3090	2885	3.40
4	A'	3072	2868	12.50
5	A'	2372	2214	2.07
6	A'	1533	1431	8.85
7	A'	1524	1423	7.60
8	A'	1446	1350	3.46
9	A'	1380	1289	6.32
10	A'	1216	1136	2.37
11	A'	1147	1071	4.11
12	A'	953	890	0.26
13	A'	784	732	0.84
14	A'	552	516	0.80
15	A'	354	331	0.25
16	A'	289	269	0.89
17	A'	223	208	2.37
18	A"	3157	2948	12.10
19	A"	3149	2940	0.19
20	A"	3070	2866	13.91
21	A"	1513	1413	3.12
22	A"	1511	1411	0.27
23	A"	1426	1331	3.68
24	A"	1353	1263	0.30
25	A"	1160	1083	2.21
26	A"	992	927	0.27
27	A"	950	887	1.39
28	A"	574	536	0.00
29	A"	226	211	0.01
30	A"	189	177	4.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.171	0.000
C2	0.026	-1.084	0.000
C3	-0.446	0.310	0.000
C4	0.026	1.026	1.269
C5	0.026	1.026	-1.269
H6	-1.536	0.269	0.000
H7	-0.359	2.046	1.278
H8	-0.322	0.515	2.164
H9	1.114	1.069	1.299
H10	-0.359	2.046	-1.278
H11	-0.322	0.515	-2.164
H12	1.114	1.069	-1.299

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1531	2.6252	3.4619	3.4619	3.1219	4.4730	3.5271	3.5611	4.4730	3.5271	3.5611
C2	1.1531		1.4721	2.4628	2.4628	2.0669	3.4025	2.7138	2.7400	3.4025	2.7138	2.7400
C3	2.6252	1.4721		1.5314	1.5314	1.0912	2.1568	2.1776	2.1671	2.1568	2.1776	2.1671
C4	3.4619	2.4628	1.5314		2.5375	2.1502	1.0893	1.0884	1.0896	2.7697	3.4884	2.7892
C5	3.4619	2.4628	1.5314	2.5375		2.1502	2.7697	3.4884	2.7892	1.0893	1.0884	1.0896
H6	3.1219	2.0669	1.0912	2.1502	2.1502		2.4849	2.4939	3.0580	2.4849	2.4939	3.0580
H7	4.4730	3.4025	2.1568	1.0893	2.7697	2.4849		1.7690	1.7676	2.5555	3.7672	3.1247
H8	3.5271	2.7138	2.1776	1.0884	3.4884	2.4939	1.7690		1.7658	3.7672	4.3288	3.7900
H9	3.5611	2.7400	2.1671	1.0896	2.7892	3.0580	1.7676	1.7658		3.1247	3.7900	2.5980
H10	4.4730	3.4025	2.1568	2.7697	1.0893	2.4849	2.5555	3.7672	3.1247		1.7690	1.7676
H11	3.5271	2.7138	2.1776	3.4884	1.0884	2.4939	3.7672	4.3288	3.7900	1.7690		1.7658
H12	3.5611	2.7400	2.1671	2.7892	1.0896	3.0580	3.1247	3.7900	2.5980	1.7676	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.205	C2	C3	C4	110.145
C2	C3	C5	110.145	C2	C3	H6	106.534
C3	C4	H7	109.615	C3	C4	H8	111.326
C3	C4	H9	110.409	C3	C5	H10	109.615
C3	C5	H11	111.326	C3	C5	H12	110.409
C4	C3	C5	111.886	C4	C3	H6	108.985
C5	C3	H6	108.985	H7	C4	H8	108.647
H7	C4	H9	108.432	H8	C4	H9	108.342
H10	C5	H11	108.647	H10	C5	H12	108.432
H11	C5	H12	108.342

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

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

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