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	hartrees
Energy at 0K	-210.660259
Energy at 298.15K	-210.667698
HF Energy	-210.039041
Nuclear repulsion energy	154.649856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	2976	33.08
2	A'	3165	2929	20.83
3	A'	3156	2920	5.63
4	A'	3134	2900	23.80
5	A'	2472	2288	6.82
6	A'	1587	1469	9.83
7	A'	1572	1455	1.73
8	A'	1558	1442	3.41
9	A'	1502	1390	3.87
10	A'	1474	1364	2.51
11	A'	1375	1272	0.78
12	A'	1174	1086	2.83
13	A'	1107	1024	0.03
14	A'	999	924	3.70
15	A'	923	854	2.19
16	A'	561	519	0.99
17	A'	364	337	0.20
18	A'	176	163	6.77
19	A"	3220	2980	51.18
20	A"	3204	2964	8.70
21	A"	3187	2949	0.30
22	A"	1579	1461	10.21
23	A"	1401	1296	0.03
24	A"	1332	1232	0.03
25	A"	1195	1106	0.09
26	A"	918	849	0.11
27	A"	770	712	3.51
28	A"	411	381	0.61
29	A"	252	233	0.02
30	A"	104	96	4.43

Atom	x (Å)	y (Å)	z (Å)
N1	-2.597	0.363	0.000
C2	-1.459	0.490	0.000
C3	0.000	0.634	0.000
C4	0.718	-0.719	0.000
C5	2.232	-0.550	0.000
H6	0.282	1.216	0.875
H7	0.282	1.216	-0.875
H8	0.404	-1.288	0.873
H9	0.404	-1.288	-0.873
H10	2.731	-1.516	0.000
H11	2.568	-0.004	0.880
H12	2.568	-0.004	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1451	2.6113	3.4870	4.9144	3.1282	3.1282	3.5345	3.5345	5.6495	5.2526	5.2526
C2	1.1451		1.4663	2.4905	3.8349	2.0799	2.0799	2.7197	2.7197	4.6458	4.1520	4.1520
C3	2.6113	1.4663		1.5317	2.5263	1.0887	1.0887	2.1495	2.1495	3.4757	2.7887	2.7887
C4	3.4870	2.4905	1.5317		1.5234	2.1686	2.1686	1.0888	1.0888	2.1651	2.1703	2.1703
C5	4.9144	3.8349	2.5263	1.5234		2.7726	2.7726	2.1565	2.1565	1.0875	1.0890	1.0890
H6	3.1282	2.0799	1.0887	2.1686	2.7726		1.7509	2.5075	3.0572	3.7722	2.5913	3.1300
H7	3.1282	2.0799	1.0887	2.1686	2.7726	1.7509		3.0572	2.5075	3.7722	3.1300	2.5913
H8	3.5345	2.7197	2.1495	1.0888	2.1565	2.5075	3.0572		1.7470	2.4962	2.5170	3.0676
H9	3.5345	2.7197	2.1495	1.0888	2.1565	3.0572	2.5075	1.7470		2.4962	3.0676	2.5170
H10	5.6495	4.6458	3.4757	2.1651	1.0875	3.7722	3.7722	2.4962	2.4962		1.7573	1.7573
H11	5.2526	4.1520	2.7887	2.1703	1.0890	2.5913	3.1300	2.5170	3.0676	1.7573		1.7603
H12	5.2526	4.1520	2.7887	2.1703	1.0890	3.1300	2.5913	3.0676	2.5170	1.7573	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.203	C2	C3	C4	112.332
C2	C3	H6	108.076	C2	C3	H7	108.076
C3	C4	C5	111.565	C3	C4	H8	109.052
C3	C4	H9	109.052	C4	C3	H6	110.559
C4	C3	H7	110.559	C4	C5	H10	110.934
C4	C5	H11	111.265	C4	C5	H12	111.265
C5	C4	H8	110.175	C5	C4	H9	110.175
H6	C3	H7	107.047	H8	C4	H9	106.690
H10	C5	H11	107.684	H10	C5	H12	107.684
H11	C5	H12	107.842

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)