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	hartrees
Energy at 0K	-210.878335
Energy at 298.15K	-210.885642
HF Energy	-210.019405
Nuclear repulsion energy	153.959713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3001	20.15
2	A'	3104	2941	18.14
3	A'	3096	2933	0.57
4	A'	3082	2920	15.52
5	A'	2357	2233	2.64
6	A'	1540	1459	5.01
7	A'	1525	1445	1.00
8	A'	1505	1426	2.51
9	A'	1448	1372	1.70
10	A'	1419	1345	1.85
11	A'	1326	1257	2.54
12	A'	1137	1077	2.26
13	A'	1078	1021	0.05
14	A'	971	920	2.11
15	A'	894	847	1.69
16	A'	533	505	0.81
17	A'	349	331	0.18
18	A'	166	158	6.49
19	A"	3165	2999	36.96
20	A"	3149	2984	0.06
21	A"	3133	2968	0.04
22	A"	1532	1451	6.71
23	A"	1350	1279	0.02
24	A"	1283	1215	0.01
25	A"	1149	1089	0.12
26	A"	886	839	0.11
27	A"	752	713	3.24
28	A"	391	371	1.02
29	A"	249	235	0.01
30	A"	101	95	4.23

Atom	x (Å)	y (Å)	z (Å)
N1	-2.613	0.350	0.000
C2	-1.461	0.485	0.000
C3	0.000	0.636	0.000
C4	0.723	-0.720	0.000
C5	2.241	-0.540	0.000
H6	0.285	1.221	0.880
H7	0.285	1.221	-0.880
H8	0.409	-1.291	0.878
H9	0.409	-1.291	-0.878
H10	2.748	-1.507	0.000
H11	2.571	0.013	0.884
H12	2.571	0.013	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1595	2.6285	3.5027	4.9344	3.1510	3.1510	3.5488	3.5488	5.6730	5.2699	5.2699
C2	1.1595		1.4690	2.4941	3.8411	2.0890	2.0890	2.7245	2.7245	4.6564	4.1554	4.1554
C3	2.6285	1.4690		1.5366	2.5306	1.0938	1.0938	2.1572	2.1572	3.4847	2.7898	2.7898
C4	3.5027	2.4941	1.5366		1.5287	2.1749	2.1749	1.0935	1.0935	2.1727	2.1763	2.1763
C5	4.9344	3.8411	2.5306	1.5287		2.7745	2.7745	2.1660	2.1660	1.0920	1.0936	1.0936
H6	3.1510	2.0890	1.0938	2.1749	2.7745		1.7596	2.5149	3.0683	3.7787	2.5861	3.1303
H7	3.1510	2.0890	1.0938	2.1749	2.7745	1.7596		3.0683	2.5149	3.7787	3.1303	2.5861
H8	3.5488	2.7245	2.1572	1.0935	2.1660	2.5149	3.0683		1.7557	2.5075	2.5254	3.0792
H9	3.5488	2.7245	2.1572	1.0935	2.1660	3.0683	2.5149	1.7557		2.5075	3.0792	2.5254
H10	5.6730	4.6564	3.4847	2.1727	1.0920	3.7787	3.7787	2.5075	2.5075		1.7668	1.7668
H11	5.2699	4.1554	2.7898	2.1763	1.0936	2.5861	3.1303	2.5254	3.0792	1.7668		1.7680
H12	5.2699	4.1554	2.7898	2.1763	1.0936	3.1303	2.5861	3.0792	2.5254	1.7668	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.221	C2	C3	C4	112.135
C2	C3	H6	108.303	C2	C3	H7	108.303
C3	C4	C5	111.286	C3	C4	H8	109.048
C3	C4	H9	109.048	C4	C3	H6	110.419
C4	C3	H7	110.419	C4	C5	H10	110.899
C4	C5	H11	111.090	C4	C5	H12	111.090
C5	C4	H8	110.276	C5	C4	H9	110.276
H6	C3	H7	107.094	H8	C4	H9	106.789
H10	C5	H11	107.873	H10	C5	H12	107.873
H11	C5	H12	107.870

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)