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	hartrees
Energy at 0K	-210.969756
Energy at 298.15K	-210.977047
HF Energy	-210.069571
Nuclear repulsion energy	159.242487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3006	20.04
2	A'	3141	3001	36.16
3	A'	3079	2942	3.48
4	A'	3062	2926	13.35
5	A'	2337	2233	2.40
6	A'	1530	1462	8.58
7	A'	1522	1454	7.28
8	A'	1443	1379	3.18
9	A'	1375	1314	6.38
10	A'	1214	1160	2.28
11	A'	1144	1093	3.92
12	A'	948	906	0.23
13	A'	779	745	0.82
14	A'	548	524	0.79
15	A'	353	338	0.25
16	A'	288	275	0.86
17	A'	222	212	2.37
18	A"	3145	3005	13.13
19	A"	3136	2997	0.08
20	A"	3060	2924	14.80
21	A"	1511	1444	3.03
22	A"	1509	1442	0.23
23	A"	1423	1360	3.31
24	A"	1351	1291	0.35
25	A"	1156	1105	2.23
26	A"	990	946	0.25
27	A"	948	906	1.31
28	A"	570	545	0.00
29	A"	226	216	0.01
30	A"	188	180	4.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.408	-2.177	0.000
C2	0.027	-1.085	0.000
C3	-0.445	0.312	0.000
C4	0.027	1.028	1.270
C5	0.027	1.028	-1.270
H6	-1.536	0.270	0.000
H7	-0.357	2.048	1.278
H8	-0.323	0.517	2.166
H9	1.116	1.069	1.301
H10	-0.357	2.048	-1.278
H11	-0.323	0.517	-2.166
H12	1.116	1.069	-1.301

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1566	2.6305	3.4678	3.4678	3.1247	4.4796	3.5325	3.5674	4.4796	3.5325	3.5674
C2	1.1566		1.4740	2.4646	2.4646	2.0680	3.4052	2.7160	2.7414	3.4052	2.7160	2.7414
C3	2.6305	1.4740		1.5320	1.5320	1.0918	2.1579	2.1788	2.1680	2.1579	2.1788	2.1680
C4	3.4678	2.4646	1.5320		2.5393	2.1513	1.0900	1.0890	1.0902	2.7715	3.4907	2.7918
C5	3.4678	2.4646	1.5320	2.5393		2.1513	2.7715	3.4907	2.7918	1.0900	1.0890	1.0902
H6	3.1247	2.0680	1.0918	2.1513	2.1513		2.4871	2.4946	3.0595	2.4871	2.4946	3.0595
H7	4.4796	3.4052	2.1579	1.0900	2.7715	2.4871		1.7700	1.7685	2.5570	3.7694	3.1271
H8	3.5325	2.7160	2.1788	1.0890	3.4907	2.4946	1.7700		1.7669	3.7694	4.3314	3.7933
H9	3.5674	2.7414	2.1680	1.0902	2.7918	3.0595	1.7685	1.7669		3.1271	3.7933	2.6013
H10	4.4796	3.4052	2.1579	2.7715	1.0900	2.4871	2.5570	3.7694	3.1271		1.7700	1.7685
H11	3.5325	2.7160	2.1788	3.4907	1.0890	2.4946	3.7694	4.3314	3.7933	1.7700		1.7669
H12	3.5674	2.7414	2.1680	2.7918	1.0902	3.0595	3.1271	3.7933	2.6013	1.7685	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.422	C2	C3	C4	110.135
C2	C3	C5	110.135	C2	C3	H6	106.460
C3	C4	H7	109.618	C3	C4	H8	111.339
C3	C4	H9	110.405	C3	C5	H10	109.618
C3	C5	H11	111.339	C3	C5	H12	110.405
C4	C3	C5	111.948	C4	C3	H6	108.998
C5	C3	H6	108.998	H7	C4	H8	108.638
H7	C4	H9	108.421	H8	C4	H9	108.349
H10	C5	H11	108.638	H10	C5	H12	108.421
H11	C5	H12	108.349

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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