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	hartrees
Energy at 0K	-211.470640
Energy at 298.15K	-211.477831
HF Energy	-211.470640
Nuclear repulsion energy	159.076670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3007	23.51
2	A'	3108	3000	35.59
3	A'	3036	2930	18.81
4	A'	3025	2920	3.08
5	A'	2317	2237	11.21
6	A'	1521	1468	8.55
7	A'	1510	1458	8.12
8	A'	1427	1378	1.80
9	A'	1345	1299	5.98
10	A'	1193	1152	2.61
11	A'	1125	1086	3.57
12	A'	922	890	0.64
13	A'	764	737	0.49
14	A'	544	525	1.08
15	A'	337	325	0.27
16	A'	273	264	1.06
17	A'	214	206	1.94
18	A"	3113	3005	14.11
19	A"	3104	2996	0.81
20	A"	3034	2928	17.09
21	A"	1500	1448	1.87
22	A"	1498	1446	1.71
23	A"	1406	1357	2.00
24	A"	1319	1273	0.47
25	A"	1122	1083	2.77
26	A"	968	934	0.07
27	A"	932	900	1.55
28	A"	568	548	0.03
29	A"	220	213	0.02
30	A"	184	178	4.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.403	-2.176	0.000
C2	0.027	-1.084	0.000
C3	-0.437	0.308	0.000
C4	0.027	1.029	1.276
C5	0.027	1.029	-1.276
H6	-1.532	0.266	0.000
H7	-0.368	2.046	1.282
H8	-0.324	0.513	2.171
H9	1.117	1.080	1.313
H10	-0.368	2.046	-1.282
H11	-0.324	0.513	-2.171
H12	1.117	1.080	-1.313

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1551	2.6221	3.4702	3.4702	3.1153	4.4799	3.5318	3.5831	4.4799	3.5318	3.5831
C2	1.1551		1.4671	2.4684	2.4684	2.0619	3.4059	2.7178	2.7559	3.4059	2.7178	2.7559
C3	2.6221	1.4671		1.5379	1.5379	1.0950	2.1617	2.1834	2.1762	2.1617	2.1834	2.1762
C4	3.4702	2.4684	1.5379		2.5528	2.1543	1.0917	1.0903	1.0912	2.7820	3.5031	2.8098
C5	3.4702	2.4684	1.5379	2.5528		2.1543	2.7820	3.5031	2.8098	1.0917	1.0903	1.0912
H6	3.1153	2.0619	1.0950	2.1543	2.1543		2.4838	2.4964	3.0660	2.4838	2.4964	3.0660
H7	4.4799	3.4059	2.1617	1.0917	2.7820	2.4838		1.7724	1.7716	2.5649	3.7785	3.1423
H8	3.5318	2.7178	2.1834	1.0903	3.5031	2.4964	1.7724		1.7697	3.7785	4.3415	3.8122
H9	3.5831	2.7559	2.1762	1.0912	2.8098	3.0660	1.7716	1.7697		3.1423	3.8122	2.6261
H10	4.4799	3.4059	2.1617	2.7820	1.0917	2.4838	2.5649	3.7785	3.1423		1.7724	1.7716
H11	3.5318	2.7178	2.1834	3.5031	1.0903	2.4964	3.7785	4.3415	3.8122	1.7724		1.7697
H12	3.5831	2.7559	2.1762	2.8098	1.0912	3.0660	3.1423	3.8122	2.6261	1.7716	1.7697

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

using model chemistry: TPSSh/aug-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: TPSSh/aug-cc-pVTZ

States and conformations

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