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	hartrees
Energy at 0K	-210.930794
Energy at 298.15K	-210.938132
HF Energy	-210.065285
Nuclear repulsion energy	159.615445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2975	21.79
2	A'	3181	2970	40.71
3	A'	3118	2912	3.79
4	A'	3097	2892	14.06
5	A'	2447	2285	4.01
6	A'	1540	1438	11.24
7	A'	1535	1433	5.29
8	A'	1468	1371	3.38
9	A'	1388	1296	6.86
10	A'	1229	1148	1.68
11	A'	1154	1077	3.89
12	A'	961	898	0.10
13	A'	791	739	1.06
14	A'	558	521	0.63
15	A'	360	337	0.26
16	A'	296	276	0.80
17	A'	224	209	2.33
18	A"	3185	2974	14.70
19	A"	3176	2965	0.34
20	A"	3095	2890	15.34
21	A"	1522	1421	3.06
22	A"	1517	1416	0.38
23	A"	1445	1350	3.10
24	A"	1367	1276	0.28
25	A"	1168	1090	2.75
26	A"	1001	935	0.18
27	A"	965	901	0.93
28	A"	580	541	0.14
29	A"	227	212	0.02
30	A"	188	175	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.414	-2.164	0.000
C2	0.025	-1.084	0.000
C3	-0.446	0.308	0.000
C4	0.025	1.024	1.270
C5	0.025	1.024	-1.270
H6	-1.536	0.267	0.000
H7	-0.355	2.045	1.275
H8	-0.329	0.516	2.164
H9	1.113	1.060	1.304
H10	-0.355	2.045	-1.275
H11	-0.329	0.516	-2.164
H12	1.113	1.060	-1.304

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1483	2.6175	3.4537	3.4537	3.1168	4.4645	3.5235	3.5468	4.4645	3.5235	3.5468
C2	1.1483		1.4694	2.4608	2.4608	2.0643	3.3997	2.7139	2.7346	3.3997	2.7139	2.7346
C3	2.6175	1.4694		1.5317	1.5317	1.0908	2.1563	2.1768	2.1668	2.1563	2.1768	2.1668
C4	3.4537	2.4608	1.5317		2.5392	2.1496	1.0891	1.0880	1.0893	2.7678	3.4889	2.7943
C5	3.4537	2.4608	1.5317	2.5392		2.1496	2.7678	3.4889	2.7943	1.0891	1.0880	1.0893
H6	3.1168	2.0643	1.0908	2.1496	2.1496		2.4858	2.4896	3.0569	2.4858	2.4896	3.0569
H7	4.4645	3.3997	2.1563	1.0891	2.7678	2.4858		1.7689	1.7683	2.5500	3.7635	3.1268
H8	3.5235	2.7139	2.1768	1.0880	3.4889	2.4896	1.7689		1.7655	3.7635	4.3275	3.7950
H9	3.5468	2.7346	2.1668	1.0893	2.7943	3.0569	1.7683	1.7655		3.1268	3.7950	2.6078
H10	4.4645	3.3997	2.1563	2.7678	1.0891	2.4858	2.5500	3.7635	3.1268		1.7689	1.7683
H11	3.5235	2.7139	2.1768	3.4889	1.0880	2.4896	3.7635	4.3275	3.7950	1.7689		1.7655
H12	3.5468	2.7346	2.1668	2.7943	1.0893	3.0569	3.1268	3.7950	2.6078	1.7683	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.869	C2	C3	C4	110.143
C2	C3	C5	110.143	C2	C3	H6	106.540
C3	C4	H7	109.571	C3	C4	H8	111.254
C3	C4	H9	110.382	C3	C5	H10	109.571
C3	C5	H11	111.254	C3	C5	H12	110.382
C4	C3	C5	111.967	C4	C3	H6	108.941
C5	C3	H6	108.941	H7	C4	H8	108.683
H7	C4	H9	108.536	H8	C4	H9	108.351
H10	C5	H11	108.683	H10	C5	H12	108.536
H11	C5	H12	108.351

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

using model chemistry: MP3=FULL/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: MP3=FULL/TZVP

States and conformations

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