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	hartrees
Energy at 0K	-209.920082
Energy at 298.15K	-209.927539
HF Energy	-209.753047
Nuclear repulsion energy	158.239393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3012	23.66
2	A'	3159	3007	27.44
3	A'	3092	2943	3.22
4	A'	3085	2937	11.07
5	A'	2265	2156	0.17
6	A'	1593	1516	13.41
7	A'	1586	1510	8.65
8	A'	1490	1418	4.91
9	A'	1407	1339	2.60
10	A'	1233	1174	4.37
11	A'	1184	1127	9.28
12	A'	930	885	0.56
13	A'	774	737	0.41
14	A'	586	557	1.63
15	A'	368	350	0.16
16	A'	303	288	0.77
17	A'	240	228	0.87
18	A"	3161	3009	11.84
19	A"	3154	3002	1.50
20	A"	3083	2935	13.40
21	A"	1574	1499	4.78
22	A"	1574	1498	0.02
23	A"	1472	1402	6.89
24	A"	1365	1300	0.16
25	A"	1145	1090	3.53
26	A"	1001	953	1.30
27	A"	979	932	2.21
28	A"	612	583	0.52
29	A"	241	229	0.04
30	A"	215	205	2.72

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.224	0.000
C2	-0.107	-1.081	0.000
C3	-0.417	0.355	0.000
C4	0.153	1.025	1.277
C5	0.153	1.025	-1.277
H6	-1.508	0.462	0.000
H7	-0.109	2.087	1.276
H8	-0.256	0.561	2.178
H9	1.241	0.930	1.293
H10	-0.109	2.087	-1.276
H11	-0.256	0.561	-2.178
H12	1.241	0.930	-1.293

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1726	2.6410	3.4911	3.4911	3.1579	4.5029	3.5589	3.5782	4.5029	3.5589	3.5782
C2	1.1726		1.4685	2.4765	2.4765	2.0836	3.4144	2.7312	2.7446	3.4144	2.7312	2.7446
C3	2.6410	1.4685		1.5511	1.5511	1.0959	2.1730	2.1934	2.1802	2.1730	2.1934	2.1802
C4	3.4911	2.4765	1.5511		2.5543	2.1696	1.0932	1.0923	1.0927	2.7772	3.5097	2.7923
C5	3.4911	2.4765	1.5511	2.5543		2.1696	2.7772	3.5097	2.7923	1.0932	1.0923	1.0927
H6	3.1579	2.0836	1.0959	2.1696	2.1696		2.4948	2.5141	3.0739	2.4948	2.5141	3.0739
H7	4.5029	3.4144	2.1730	1.0932	2.7772	2.4948		1.7780	1.7780	2.5517	3.7782	3.1237
H8	3.5589	2.7312	2.1934	1.0923	3.5097	2.5141	1.7780		1.7778	3.7782	4.3553	3.7973
H9	3.5782	2.7446	2.1802	1.0927	2.7923	3.0739	1.7780	1.7778		3.1237	3.7973	2.5850
H10	4.5029	3.4144	2.1730	2.7772	1.0932	2.4948	2.5517	3.7782	3.1237		1.7780	1.7780
H11	3.5589	2.7312	2.1934	3.5097	1.0923	2.5141	3.7782	4.3553	3.7973	1.7780		1.7778
H12	3.5782	2.7446	2.1802	2.7923	1.0927	3.0739	3.1237	3.7973	2.5850	1.7780	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.366	C2	C3	C4	110.172
C2	C3	C5	110.172	C2	C3	H6	107.801
C3	C4	H7	109.300	C3	C4	H8	110.960
C3	C4	H9	109.891	C3	C5	H10	109.300
C3	C5	H11	110.960	C3	C5	H12	109.891
C4	C3	C5	110.854	C4	C3	H6	108.884
C5	C3	H6	108.884	H7	C4	H8	108.892
H7	C4	H9	108.855	H8	C4	H9	108.905
H10	C5	H11	108.892	H10	C5	H12	108.855
H11	C5	H12	108.905

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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