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	hartrees
Energy at 0K	-210.847010
Energy at 298.15K	-210.854331
HF Energy	-210.064474
Nuclear repulsion energy	159.295270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3003	23.29
2	A'	3163	2998	43.08
3	A'	3098	2937	4.56
4	A'	3080	2920	14.51
5	A'	2378	2254	1.15
6	A'	1538	1458	10.43
7	A'	1533	1453	5.05
8	A'	1466	1390	3.01
9	A'	1386	1314	6.84
10	A'	1227	1163	1.57
11	A'	1151	1091	3.59
12	A'	957	907	0.08
13	A'	787	746	1.05
14	A'	553	525	0.63
15	A'	360	341	0.26
16	A'	295	279	0.78
17	A'	223	211	2.31
18	A"	3167	3002	15.64
19	A"	3158	2993	0.20
20	A"	3077	2917	16.31
21	A"	1520	1441	2.85
22	A"	1516	1437	0.36
23	A"	1443	1368	2.67
24	A"	1366	1295	0.32
25	A"	1165	1104	2.66
26	A"	998	946	0.16
27	A"	963	913	0.84
28	A"	574	544	0.15
29	A"	226	215	0.02
30	A"	187	177	4.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.414	-2.171	0.000
C2	0.025	-1.084	0.000
C3	-0.446	0.310	0.000
C4	0.025	1.026	1.271
C5	0.025	1.026	-1.271
H6	-1.538	0.270	0.000
H7	-0.355	2.049	1.277
H8	-0.330	0.517	2.166
H9	1.115	1.062	1.306
H10	-0.355	2.049	-1.277
H11	-0.330	0.517	-2.166
H12	1.115	1.062	-1.306

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1541	2.6259	3.4625	3.4625	3.1258	4.4756	3.5315	3.5565	4.4756	3.5315	3.5565
C2	1.1541		1.4719	2.4637	2.4637	2.0685	3.4049	2.7172	2.7387	3.4049	2.7172	2.7387
C3	2.6259	1.4719		1.5328	1.5328	1.0931	2.1593	2.1792	2.1697	2.1593	2.1792	2.1697
C4	3.4625	2.4637	1.5328		2.5412	2.1519	1.0912	1.0901	1.0913	2.7714	3.4926	2.7976
C5	3.4625	2.4637	1.5328	2.5412		2.1519	2.7714	3.4926	2.7976	1.0912	1.0901	1.0913
H6	3.1258	2.0685	1.0931	2.1519	2.1519		2.4888	2.4925	3.0616	2.4888	2.4925	3.0616
H7	4.4756	3.4049	2.1593	1.0912	2.7714	2.4888		1.7718	1.7715	2.5540	3.7689	3.1316
H8	3.5315	2.7172	2.1792	1.0901	3.4926	2.4925	1.7718		1.7688	3.7689	4.3326	3.8002
H9	3.5565	2.7387	2.1697	1.0913	2.7976	3.0616	1.7715	1.7688		3.1316	3.8002	2.6111
H10	4.4756	3.4049	2.1593	2.7714	1.0912	2.4888	2.5540	3.7689	3.1316		1.7718	1.7715
H11	3.5315	2.7172	2.1792	3.4926	1.0901	2.4925	3.7689	4.3326	3.8002	1.7718		1.7688
H12	3.5565	2.7387	2.1697	2.7976	1.0913	3.0616	3.1316	3.8002	2.6111	1.7715	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.970	C2	C3	C4	110.144
C2	C3	C5	110.144	C2	C3	H6	106.571
C3	C4	H7	109.611	C3	C4	H8	111.246
C3	C4	H9	110.417	C3	C5	H10	109.611
C3	C5	H11	111.246	C3	C5	H12	110.417
C4	C3	C5	111.980	C4	C3	H6	108.918
C5	C3	H6	108.918	H7	C4	H8	108.633
H7	C4	H9	108.519	H8	C4	H9	108.349
H10	C5	H11	108.633	H10	C5	H12	108.519
H11	C5	H12	108.349

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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