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	hartrees
Energy at 0K	-211.174450
Energy at 298.15K	-211.181716
HF Energy	-210.925921
Nuclear repulsion energy	153.702443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3004	27.51
2	A'	3094	2942	26.31
3	A'	3083	2932	0.58
4	A'	3073	2923	23.91
5	A'	2293	2180	5.41
6	A'	1534	1459	7.60
7	A'	1522	1447	1.67
8	A'	1499	1425	3.39
9	A'	1445	1374	2.78
10	A'	1410	1341	2.22
11	A'	1322	1258	2.28
12	A'	1130	1075	2.61
13	A'	1065	1013	0.30
14	A'	965	918	1.88
15	A'	890	847	1.82
16	A'	523	497	1.07
17	A'	349	332	0.03
18	A'	164	156	6.40
19	A"	3156	3001	50.93
20	A"	3138	2984	0.03
21	A"	3122	2969	0.05
22	A"	1528	1453	9.38
23	A"	1344	1278	0.07
24	A"	1277	1215	0.05
25	A"	1145	1089	0.03
26	A"	888	844	0.19
27	A"	755	718	2.64
28	A"	374	356	0.24
29	A"	249	237	0.01
30	A"	99	94	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	-2.621	0.368	0.000
C2	-1.460	0.493	0.000
C3	0.000	0.632	0.000
C4	0.725	-0.724	0.000
C5	2.243	-0.550	0.000
H6	0.287	1.216	0.879
H7	0.287	1.216	-0.879
H8	0.411	-1.295	0.877
H9	0.411	-1.295	-0.877
H10	2.744	-1.520	0.000
H11	2.578	-0.001	0.884
H12	2.578	-0.001	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1684	2.6347	3.5204	4.9504	3.1545	3.1545	3.5681	3.5681	5.6877	5.2868	5.2868
C2	1.1684		1.4663	2.5015	3.8472	2.0846	2.0846	2.7330	2.7330	4.6610	4.1629	4.1629
C3	2.6347	1.4663		1.5383	2.5358	1.0937	1.0937	2.1571	2.1571	3.4874	2.7980	2.7980
C4	3.5204	2.5015	1.5383		1.5277	2.1748	2.1748	1.0928	1.0928	2.1698	2.1761	2.1761
C5	4.9504	3.8472	2.5358	1.5277		2.7785	2.7785	2.1633	2.1633	1.0914	1.0929	1.0929
H6	3.1545	2.0846	1.0937	2.1748	2.7785		1.7586	2.5140	3.0669	3.7810	2.5945	3.1368
H7	3.1545	2.0846	1.0937	2.1748	2.7785	1.7586		3.0669	2.5140	3.7810	3.1368	2.5945
H8	3.5681	2.7330	2.1571	1.0928	2.1633	2.5140	3.0669		1.7547	2.5023	2.5234	3.0772
H9	3.5681	2.7330	2.1571	1.0928	2.1633	3.0669	2.5140	1.7547		2.5023	3.0772	2.5234
H10	5.6877	4.6610	3.4874	2.1698	1.0914	3.7810	3.7810	2.5023	2.5023		1.7648	1.7648
H11	5.2868	4.1629	2.7980	2.1761	1.0929	2.5945	3.1368	2.5234	3.0772	1.7648		1.7675
H12	5.2868	4.1629	2.7980	2.1761	1.0929	3.1368	2.5945	3.0772	2.5234	1.7648	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.249	C2	C3	C4	112.703
C2	C3	H6	108.159	C2	C3	H7	108.159
C3	C4	C5	111.601	C3	C4	H8	108.969
C3	C4	H9	108.969	C4	C3	H6	110.297
C4	C3	H7	110.297	C4	C5	H10	110.780
C4	C5	H11	111.196	C4	C5	H12	111.196
C5	C4	H8	110.180	C5	C4	H9	110.180
H6	C3	H7	107.029	H8	C4	H9	106.810
H10	C5	H11	107.794	H10	C5	H12	107.794
H11	C5	H12	107.930

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)