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	hartrees
Energy at 0K	-207.751669
Energy at 298.15K	-207.758630
HF Energy	-207.416649
Nuclear repulsion energy	154.701299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3167	1.52
2	A'	3560	3164	1.89
3	A'	3428	3047	0.67
4	A'	3378	3002	0.97
5	A'	2112	1877	42.23
6	A'	1729	1537	1.93
7	A'	1726	1534	2.83
8	A'	1618	1438	0.23
9	A'	1496	1330	12.37
10	A'	1321	1174	2.43
11	A'	1239	1101	3.89
12	A'	1019	906	0.46
13	A'	811	721	0.27
14	A'	551	489	0.80
15	A'	365	324	0.09
16	A'	275	245	0.63
17	A'	212	188	1.07
18	A"	3561	3166	0.27
19	A"	3559	3164	0.28
20	A"	3379	3003	1.55
21	A"	1724	1532	0.83
22	A"	1721	1529	0.01
23	A"	1605	1426	0.33
24	A"	1494	1328	3.50
25	A"	1263	1123	1.66
26	A"	1085	964	0.43
27	A"	1045	929	1.04
28	A"	558	496	0.01
29	A"	225	200	0.02
30	A"	184	164	2.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.153	-2.304	0.000
C2	-0.107	-1.106	0.000
C3	-0.416	0.382	0.000
C4	0.153	1.054	1.296
C5	0.153	1.054	-1.296
H6	-1.522	0.489	0.000
H7	-0.108	2.126	1.303
H8	-0.270	0.582	2.199
H9	1.252	0.960	1.331
H10	-0.108	2.126	-1.303
H11	-0.270	0.582	-2.199
H12	1.252	0.960	-1.331

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.2259	2.7455	3.5999	3.5999	3.2576	4.6256	3.6533	3.6929	4.6256	3.6533	3.6929
C2	1.2259		1.5197	2.5330	2.5330	2.1329	3.4854	2.7774	2.8091	3.4854	2.7774	2.8091
C3	2.7455	1.5197		1.5676	1.5676	1.1112	2.1994	2.2131	2.2115	2.1994	2.2131	2.2115
C4	3.5999	2.5330	1.5676		2.5924	2.1925	1.1035	1.1033	1.1032	2.8241	3.5524	2.8495
C5	3.5999	2.5330	1.5676	2.5924		2.1925	2.8241	3.5524	2.8495	1.1035	1.1033	1.1032
H6	3.2576	2.1329	1.1112	2.1925	2.1925		2.5253	2.5324	3.1130	2.5253	2.5324	3.1130
H7	4.6256	3.4854	2.1994	1.1035	2.8241	2.5253		1.7923	1.7918	2.6069	3.8312	3.1861
H8	3.6533	2.7774	2.2131	1.1033	3.5524	2.5324	1.7923		1.7923	3.8312	4.3983	3.8630
H9	3.6929	2.8091	2.2115	1.1032	2.8495	3.1130	1.7918	1.7923		3.1861	3.8630	2.6625
H10	4.6256	3.4854	2.1994	2.8241	1.1035	2.5253	2.6069	3.8312	3.1861		1.7923	1.7918
H11	3.6533	2.7774	2.2131	3.5524	1.1033	2.5324	3.8312	4.3983	3.8630	1.7923		1.7923
H12	3.6929	2.8091	2.2115	2.8495	1.1032	3.1130	3.1861	3.8630	2.6625	1.7918	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.481	C2	C3	C4	110.255
C2	C3	C5	110.255	C2	C3	H6	107.314
C3	C4	H7	109.640	C3	C4	H8	110.713
C3	C4	H9	110.593	C3	C5	H10	109.640
C3	C5	H11	110.713	C3	C5	H12	110.593
C4	C3	C5	111.561	C4	C3	H6	108.666
C5	C3	H6	108.666	H7	C4	H8	108.618
H7	C4	H9	108.581	H8	C4	H9	108.641
H10	C5	H11	108.618	H10	C5	H12	108.581
H11	C5	H12	108.641

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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