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	hartrees
Energy at 0K	-210.772828
Energy at 298.15K	-210.780142
HF Energy	-210.010822
Nuclear repulsion energy	158.743041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3025	23.11
2	A'	3204	3019	41.55
3	A'	3123	2943	6.54
4	A'	3116	2936	15.61
5	A'	2363	2227	1.70
6	A'	1558	1468	10.50
7	A'	1550	1461	6.68
8	A'	1480	1394	3.54
9	A'	1396	1315	7.47
10	A'	1234	1163	1.71
11	A'	1160	1093	3.45
12	A'	963	908	0.11
13	A'	788	742	1.21
14	A'	552	520	0.80
15	A'	361	341	0.23
16	A'	293	276	0.83
17	A'	222	209	2.20
18	A"	3209	3023	14.81
19	A"	3200	3015	0.02
20	A"	3113	2934	19.33
21	A"	1539	1450	3.25
22	A"	1537	1449	0.28
23	A"	1459	1374	3.38
24	A"	1377	1298	0.42
25	A"	1175	1107	2.13
26	A"	1006	948	0.15
27	A"	966	910	0.95
28	A"	567	535	0.23
29	A"	233	220	0.04
30	A"	187	176	4.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.404	-2.190	0.000
C2	0.027	-1.087	0.000
C3	-0.441	0.315	0.000
C4	0.027	1.033	1.273
C5	0.027	1.033	-1.273
H6	-1.533	0.275	0.000
H7	-0.358	2.053	1.279
H8	-0.329	0.521	2.167
H9	1.116	1.074	1.310
H10	-0.358	2.053	-1.279
H11	-0.329	0.521	-2.167
H12	1.116	1.074	-1.310

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1655	2.6440	3.4854	3.4854	3.1352	4.4964	3.5477	3.5882	4.4964	3.5477	3.5882
C2	1.1655		1.4785	2.4728	2.4728	2.0711	3.4123	2.7223	2.7518	3.4123	2.7223	2.7518
C3	2.6440	1.4785		1.5345	1.5345	1.0936	2.1591	2.1798	2.1714	2.1591	2.1798	2.1714
C4	3.4854	2.4728	1.5345		2.5467	2.1520	1.0905	1.0894	1.0905	2.7757	3.4964	2.8037
C5	3.4854	2.4728	1.5345	2.5467		2.1520	2.7757	3.4964	2.8037	1.0905	1.0894	1.0905
H6	3.1352	2.0711	1.0936	2.1520	2.1520		2.4860	2.4916	3.0619	2.4860	2.4916	3.0619
H7	4.4964	3.4123	2.1591	1.0905	2.7757	2.4860		1.7704	1.7698	2.5583	3.7713	3.1359
H8	3.5477	2.7223	2.1798	1.0894	3.4964	2.4916	1.7704		1.7688	3.7713	4.3343	3.8056
H9	3.5882	2.7518	2.1714	1.0905	2.8037	3.0619	1.7698	1.7688		3.1359	3.8056	2.6196
H10	4.4964	3.4123	2.1591	2.7757	1.0905	2.4860	2.5583	3.7713	3.1359		1.7704	1.7698
H11	3.5477	2.7223	2.1798	3.4964	1.0894	2.4916	3.7713	4.3343	3.8056	1.7704		1.7688
H12	3.5882	2.7518	2.1714	2.8037	1.0905	3.0619	3.1359	3.8056	2.6196	1.7698	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.546	C2	C3	C4	110.303
C2	C3	C5	110.303	C2	C3	H6	106.303
C3	C4	H7	109.517	C3	C4	H8	111.219
C3	C4	H9	110.480	C3	C5	H10	109.517
C3	C5	H11	111.219	C3	C5	H12	110.480
C4	C3	C5	112.165	C4	C3	H6	108.785
C5	C3	H6	108.785	H7	C4	H8	108.615
H7	C4	H9	108.476	H8	C4	H9	108.469
H10	C5	H11	108.615	H10	C5	H12	108.476
H11	C5	H12	108.469

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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