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	hartrees
Energy at 0K	-209.318177
Energy at 298.15K	-209.325598
HF Energy	-208.824523
Nuclear repulsion energy	152.410893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2997	21.75
2	A'	3105	2944	16.33
3	A'	3090	2929	1.61
4	A'	3084	2923	13.80
5	A'	2146	2034	3.04
6	A'	1605	1521	6.07
7	A'	1591	1509	2.69
8	A'	1573	1491	3.84
9	A'	1497	1419	4.21
10	A'	1432	1358	2.01
11	A'	1376	1305	0.39
12	A'	1153	1093	5.14
13	A'	1035	981	0.06
14	A'	941	892	1.77
15	A'	888	841	2.51
16	A'	548	519	1.60
17	A'	363	344	0.05
18	A'	181	172	3.84
19	A"	3167	3002	38.85
20	A"	3145	2981	0.14
21	A"	3128	2966	0.56
22	A"	1603	1519	8.62
23	A"	1395	1323	0.01
24	A"	1338	1269	0.01
25	A"	1203	1140	0.15
26	A"	934	885	0.38
27	A"	774	734	4.48
28	A"	428	406	0.01
29	A"	250	237	0.02
30	A"	106	101	3.09

Atom	x (Å)	y (Å)	z (Å)
N1	-2.647	0.366	0.000
C2	-1.466	0.495	0.000
C3	0.000	0.640	0.000
C4	0.727	-0.737	0.000
C5	2.264	-0.546	0.000
H6	0.305	1.212	0.886
H7	0.305	1.212	-0.886
H8	0.418	-1.303	0.885
H9	0.418	-1.303	-0.885
H10	2.772	-1.516	0.000
H11	2.581	0.011	0.889
H12	2.581	0.011	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1877	2.6614	3.5502	4.9951	3.1959	3.1959	3.6008	3.6008	5.7362	5.3148	5.3148
C2	1.1877		1.4737	2.5162	3.8731	2.1060	2.1060	2.7513	2.7513	4.6909	4.1719	4.1719
C3	2.6614	1.4737		1.5577	2.5560	1.0972	1.0972	2.1762	2.1762	3.5115	2.8012	2.8012
C4	3.5502	2.5162	1.5577		1.5485	2.1818	2.1818	1.0953	1.0953	2.1875	2.1872	2.1872
C5	4.9951	3.8731	2.5560	1.5485		2.7770	2.7770	2.1828	2.1828	1.0947	1.0955	1.0955
H6	3.1959	2.1060	1.0972	2.1818	2.7770		1.7716	2.5173	3.0779	3.7826	2.5734	3.1261
H7	3.1959	2.1060	1.0972	2.1818	2.7770	1.7716		3.0779	2.5173	3.7826	3.1261	2.5734
H8	3.6008	2.7513	2.1762	1.0953	2.1828	2.5173	3.0779		1.7703	2.5233	2.5302	3.0903
H9	3.6008	2.7513	2.1762	1.0953	2.1828	3.0779	2.5173	1.7703		2.5233	3.0903	2.5302
H10	5.7362	4.6909	3.5115	2.1875	1.0947	3.7826	3.7826	2.5233	2.5233		1.7766	1.7766
H11	5.3148	4.1719	2.8012	2.1872	1.0955	2.5734	3.1261	2.5302	3.0903	1.7766		1.7782
H12	5.3148	4.1719	2.8012	2.1872	1.0955	3.1261	2.5734	3.0903	2.5302	1.7766	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.413	C2	C3	C4	112.181
C2	C3	H6	109.132	C2	C3	H7	109.132
C3	C4	C5	110.744	C3	C4	H8	108.982
C3	C4	H9	108.982	C4	C3	H6	109.309
C4	C3	H7	109.309	C4	C5	H10	110.527
C4	C5	H11	110.455	C4	C5	H12	110.455
C5	C4	H8	110.120	C5	C4	H9	110.120
H6	C3	H7	107.674	H8	C4	H9	107.830
H10	C5	H11	108.417	H10	C5	H12	108.417
H11	C5	H12	108.500

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2=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 CH3CH2CH2CN (Butanenitrile)

using model chemistry: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)