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	hartrees
Energy at 0K	-210.765574
Energy at 298.15K	-210.772861
HF Energy	-210.010882
Nuclear repulsion energy	157.882992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3034	19.60
2	A'	3166	3029	35.64
3	A'	3088	2955	5.94
4	A'	3075	2942	14.72
5	A'	2356	2254	0.36
6	A'	1511	1445	7.79
7	A'	1501	1436	6.78
8	A'	1432	1370	2.26
9	A'	1368	1309	7.95
10	A'	1208	1155	2.22
11	A'	1136	1087	3.55
12	A'	955	914	0.21
13	A'	784	750	1.05
14	A'	545	521	0.74
15	A'	355	339	0.17
16	A'	293	280	0.66
17	A'	223	213	1.97
18	A"	3170	3033	12.61
19	A"	3162	3025	0.02
20	A"	3073	2940	17.01
21	A"	1491	1426	2.53
22	A"	1488	1424	0.36
23	A"	1413	1352	1.98
24	A"	1346	1288	0.82
25	A"	1161	1111	2.11
26	A"	987	945	0.40
27	A"	941	900	1.18
28	A"	563	538	0.10
29	A"	233	223	0.01
30	A"	187	179	4.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.410	-2.197	0.000
C2	0.027	-1.093	0.000
C3	-0.444	0.316	0.000
C4	0.027	1.036	1.278
C5	0.027	1.036	-1.278
H6	-1.550	0.276	0.000
H7	-0.365	2.069	1.288
H8	-0.330	0.517	2.183
H9	1.129	1.080	1.312
H10	-0.365	2.069	-1.288
H11	-0.330	0.517	-2.183
H12	1.129	1.080	-1.312

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1684	2.6542	3.4973	3.4973	3.1550	4.5223	3.5604	3.6025	4.5223	3.5604	3.6025
C2	1.1684		1.4859	2.4831	2.4831	2.0878	3.4361	2.7358	2.7678	3.4361	2.7358	2.7678
C3	2.6542	1.4859		1.5402	1.5402	1.1062	2.1760	2.1954	2.1869	2.1760	2.1954	2.1869
C4	3.4973	2.4831	1.5402		2.5551	2.1669	1.1040	1.1031	1.1044	2.7927	3.5176	2.8153
C5	3.4973	2.4831	1.5402	2.5551		2.1669	2.7927	3.5176	2.8153	1.1040	1.1031	1.1044
H6	3.1550	2.0878	1.1062	2.1669	2.1669		2.5054	2.5127	3.0900	2.5054	2.5127	3.0900
H7	4.5223	3.4361	2.1760	1.1040	2.7927	2.5054		1.7920	1.7916	2.5753	3.8021	3.1574
H8	3.5604	2.7358	2.1954	1.1031	3.5176	2.5127	1.7920		1.7901	3.8021	4.3664	3.8294
H9	3.6025	2.7678	2.1869	1.1044	2.8153	3.0900	1.7916	1.7901		3.1574	3.8294	2.6246
H10	4.5223	3.4361	2.1760	2.7927	1.1040	2.5054	2.5753	3.8021	3.1574		1.7920	1.7916
H11	3.5604	2.7358	2.1954	3.5176	1.1031	2.5127	3.8021	4.3664	3.8294	1.7920		1.7901
H12	3.6025	2.7678	2.1869	2.8153	1.1044	3.0900	3.1574	3.8294	2.6246	1.7916	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.328	C2	C3	C4	110.271
C2	C3	C5	110.271	C2	C3	H6	106.382
C3	C4	H7	109.659	C3	C4	H8	111.233
C3	C4	H9	110.489	C3	C5	H10	109.659
C3	C5	H11	111.233	C3	C5	H12	110.489
C4	C3	C5	112.087	C4	C3	H6	108.822
C5	C3	H6	108.822	H7	C4	H8	108.570
H7	C4	H9	108.444	H8	C4	H9	108.375
H10	C5	H11	108.570	H10	C5	H12	108.444
H11	C5	H12	108.375

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

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

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