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	hartrees
Energy at 0K	-210.384909
Energy at 298.15K	-210.392079
HF Energy	-209.894275
Nuclear repulsion energy	151.777960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3014	29.43
2	A'	3072	2940	27.18
3	A'	3059	2926	6.30
4	A'	3058	2926	17.44
5	A'	2102	2011	1.38
6	A'	1580	1512	7.18
7	A'	1569	1501	1.98
8	A'	1553	1486	2.68
9	A'	1488	1424	3.24
10	A'	1436	1374	2.18
11	A'	1368	1309	0.39
12	A'	1151	1101	3.54
13	A'	1074	1028	0.07
14	A'	959	917	2.07
15	A'	886	848	2.31
16	A'	496	475	1.51
17	A'	342	327	0.04
18	A'	151	145	4.75
19	A"	3144	3009	56.05
20	A"	3120	2985	4.59
21	A"	3099	2965	0.52
22	A"	1573	1505	8.34
23	A"	1370	1311	0.05
24	A"	1316	1259	0.02
25	A"	1183	1132	0.02
26	A"	921	881	0.33
27	A"	770	736	3.26
28	A"	321	308	0.02
29	A"	238	228	0.01
30	A"	97	93	3.72

Atom	x (Å)	y (Å)	z (Å)
N1	-2.666	0.350	0.000
C2	-1.474	0.498	0.000
C3	0.000	0.642	0.000
C4	0.739	-0.727	0.000
C5	2.272	-0.545	0.000
H6	0.303	1.223	0.885
H7	0.303	1.223	-0.885
H8	0.426	-1.302	0.884
H9	0.426	-1.302	-0.884
H10	2.779	-1.519	0.000
H11	2.602	0.010	0.890
H12	2.602	0.010	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.2013	2.6822	3.5713	5.0192	3.2189	3.2189	3.6162	3.6162	5.7571	5.3537	5.3537
C2	1.2013		1.4811	2.5293	3.8891	2.1134	2.1134	2.7631	2.7631	4.7073	4.2007	4.2007
C3	2.6822	1.4811		1.5551	2.5635	1.1012	1.1012	2.1776	2.1776	3.5201	2.8217	2.8217
C4	3.5713	2.5293	1.5551		1.5444	2.1853	2.1853	1.1001	1.1001	2.1886	2.1924	2.1924
C5	5.0192	3.8891	2.5635	1.5444		2.7907	2.7907	2.1824	2.1824	1.0981	1.0996	1.0996
H6	3.2189	2.1134	1.1012	2.1853	2.7907		1.7692	2.5286	3.0858	3.7993	2.5996	3.1478
H7	3.2189	2.1134	1.1012	2.1853	2.7907	1.7692		3.0858	2.5286	3.7993	3.1478	2.5996
H8	3.6162	2.7631	2.1776	1.1001	2.1824	2.5286	3.0858		1.7681	2.5225	2.5405	3.0989
H9	3.6162	2.7631	2.1776	1.1001	2.1824	3.0858	2.5286	1.7681		2.5225	3.0989	2.5405
H10	5.7571	4.7073	3.5201	2.1886	1.0981	3.7993	3.7993	2.5225	2.5225		1.7783	1.7783
H11	5.3537	4.2007	2.8217	2.1924	1.0996	2.5996	3.1478	2.5405	3.0989	1.7783		1.7809
H12	5.3537	4.2007	2.8217	2.1924	1.0996	3.1478	2.5996	3.0989	2.5405	1.7783	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.482	C2	C3	C4	112.805
C2	C3	H6	108.964	C2	C3	H7	108.964
C3	C4	C5	111.600	C3	C4	H8	108.989
C3	C4	H9	108.989	C4	C3	H6	109.521
C4	C3	H7	109.521	C4	C5	H10	110.701
C4	C5	H11	110.911	C4	C5	H12	110.911
C5	C4	H8	110.095	C5	C4	H9	110.095
H6	C3	H7	106.889	H8	C4	H9	106.948
H10	C5	H11	108.026	H10	C5	H12	108.026
H11	C5	H12	108.150

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)