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	hartrees
Energy at 0K	-210.772610
Energy at 298.15K	-210.779882
HF Energy	-210.010196
Nuclear repulsion energy	157.729270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3032	21.06
2	A'	3155	3027	38.08
3	A'	3080	2955	5.92
4	A'	3066	2942	15.76
5	A'	2320	2226	0.71
6	A'	1508	1447	7.66
7	A'	1499	1438	6.52
8	A'	1429	1371	2.02
9	A'	1363	1308	8.02
10	A'	1205	1156	2.15
11	A'	1132	1086	3.50
12	A'	950	911	0.20
13	A'	779	748	1.09
14	A'	542	520	0.73
15	A'	354	339	0.17
16	A'	292	280	0.64
17	A'	222	213	1.99
18	A"	3159	3030	13.49
19	A"	3151	3023	0.03
20	A"	3064	2940	18.00
21	A"	1489	1428	2.48
22	A"	1486	1426	0.35
23	A"	1410	1353	1.70
24	A"	1343	1289	0.88
25	A"	1158	1111	2.08
26	A"	985	945	0.38
27	A"	939	901	1.14
28	A"	559	536	0.11
29	A"	233	224	0.01
30	A"	186	179	4.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.411	-2.201	0.000
C2	0.026	-1.093	0.000
C3	-0.445	0.318	0.000
C4	0.026	1.037	1.278
C5	0.026	1.037	-1.278
H6	-1.551	0.277	0.000
H7	-0.364	2.070	1.288
H8	-0.330	0.518	2.184
H9	1.130	1.081	1.312
H10	-0.364	2.070	-1.288
H11	-0.330	0.518	-2.184
H12	1.130	1.081	-1.312

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1721	2.6599	3.5022	3.5022	3.1599	4.5278	3.5649	3.6067	4.5278	3.5649	3.6067
C2	1.1721		1.4878	2.4845	2.4845	2.0893	3.4380	2.7372	2.7688	3.4380	2.7372	2.7688
C3	2.6599	1.4878		1.5404	1.5404	1.1066	2.1763	2.1961	2.1874	2.1763	2.1961	2.1874
C4	3.5022	2.4845	1.5404		2.5556	2.1678	1.1045	1.1036	1.1048	2.7933	3.5185	2.8156
C5	3.5022	2.4845	1.5404	2.5556		2.1678	2.7933	3.5185	2.8156	1.1045	1.1036	1.1048
H6	3.1599	2.0893	1.1066	2.1678	2.1678		2.5067	2.5137	3.0912	2.5067	2.5137	3.0912
H7	4.5278	3.4380	2.1763	1.1045	2.7933	2.5067		1.7928	1.7924	2.5757	3.8032	3.1579
H8	3.5649	2.7372	2.1961	1.1036	3.5185	2.5137	1.7928		1.7909	3.8032	4.3678	3.8302
H9	3.6067	2.7688	2.1874	1.1048	2.8156	3.0912	1.7924	1.7909		3.1579	3.8302	2.6245
H10	4.5278	3.4380	2.1763	2.7933	1.1045	2.5067	2.5757	3.8032	3.1579		1.7928	1.7924
H11	3.5649	2.7372	2.1961	3.5185	1.1036	2.5137	3.8032	4.3678	3.8302	1.7928		1.7909
H12	3.6067	2.7688	2.1874	2.8156	1.1048	3.0912	3.1579	3.8302	2.6245	1.7924	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.352	C2	C3	C4	110.244
C2	C3	C5	110.244	C2	C3	H6	106.350
C3	C4	H7	109.639	C3	C4	H8	111.244
C3	C4	H9	110.487	C3	C5	H10	109.639
C3	C5	H11	111.244	C3	C5	H12	110.487
C4	C3	C5	112.096	C4	C3	H6	108.860
C5	C3	H6	108.860	H7	C4	H8	108.575
H7	C4	H9	108.445	H8	C4	H9	108.381
H10	C5	H11	108.575	H10	C5	H12	108.445
H11	C5	H12	108.381

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

using model chemistry: QCISD/cc-pVDZ

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-pVDZ

States and conformations

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