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	hartrees
Energy at 0K	-210.871074
Energy at 298.15K	-210.878396
HF Energy	-210.019915
Nuclear repulsion energy	154.107390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3016	17.93
2	A'	3117	2952	17.26
3	A'	3108	2944	0.05
4	A'	3095	2932	14.05
5	A'	2389	2263	2.19
6	A'	1544	1462	5.35
7	A'	1529	1448	1.04
8	A'	1508	1428	2.58
9	A'	1452	1375	1.88
10	A'	1424	1349	1.89
11	A'	1330	1260	2.34
12	A'	1141	1080	2.33
13	A'	1081	1024	0.04
14	A'	977	926	2.18
15	A'	898	850	1.76
16	A'	537	509	0.84
17	A'	350	332	0.19
18	A'	167	158	6.51
19	A"	3181	3013	33.07
20	A"	3164	2997	0.01
21	A"	3148	2982	0.02
22	A"	1535	1454	6.95
23	A"	1353	1282	0.02
24	A"	1286	1218	0.01
25	A"	1153	1092	0.14
26	A"	888	841	0.11
27	A"	754	714	3.39
28	A"	394	374	1.04
29	A"	248	235	0.01
30	A"	101	95	4.25

Atom	x (Å)	y (Å)	z (Å)
N1	-2.609	0.354	0.000
C2	-1.460	0.487	0.000
C3	0.000	0.636	0.000
C4	0.720	-0.721	0.000
C5	2.238	-0.543	0.000
H6	0.286	1.219	0.879
H7	0.286	1.219	-0.879
H8	0.406	-1.291	0.877
H9	0.406	-1.291	-0.877
H10	2.743	-1.510	0.000
H11	2.570	0.008	0.883
H12	2.570	0.008	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1562	2.6237	3.4981	4.9293	3.1465	3.1465	3.5447	3.5447	5.6674	5.2645	5.2645
C2	1.1562		1.4676	2.4927	3.8393	2.0875	2.0875	2.7231	2.7231	4.6539	4.1532	4.1532
C3	2.6237	1.4676		1.5362	2.5300	1.0932	1.0932	2.1563	2.1563	3.4833	2.7890	2.7890
C4	3.4981	2.4927	1.5362		1.5284	2.1738	2.1738	1.0928	1.0928	2.1716	2.1753	2.1753
C5	4.9293	3.8393	2.5300	1.5284		2.7733	2.7733	2.1650	2.1650	1.0912	1.0928	1.0928
H6	3.1465	2.0875	1.0932	2.1738	2.7733		1.7584	2.5137	3.0665	3.7767	2.5850	3.1287
H7	3.1465	2.0875	1.0932	2.1738	2.7733	1.7584		3.0665	2.5137	3.7767	3.1287	2.5850
H8	3.5447	2.7231	2.1563	1.0928	2.1650	2.5137	3.0665		1.7545	2.5061	2.5241	3.0775
H9	3.5447	2.7231	2.1563	1.0928	2.1650	3.0665	2.5137	1.7545		2.5061	3.0775	2.5241
H10	5.6674	4.6539	3.4833	2.1716	1.0912	3.7767	3.7767	2.5061	2.5061		1.7655	1.7655
H11	5.2645	4.1532	2.7890	2.1753	1.0928	2.5850	3.1287	2.5241	3.0775	1.7655		1.7668
H12	5.2645	4.1532	2.7890	2.1753	1.0928	3.1287	2.5850	3.0775	2.5241	1.7655	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.207	C2	C3	C4	112.146
C2	C3	H6	108.327	C2	C3	H7	108.327
C3	C4	C5	111.293	C3	C4	H8	109.048
C3	C4	H9	109.048	C4	C3	H6	110.398
C4	C3	H7	110.398	C4	C5	H10	110.888
C4	C5	H11	111.089	C4	C5	H12	111.089
C5	C4	H8	110.271	C5	C4	H9	110.271
H6	C3	H7	107.077	H8	C4	H9	106.792
H10	C5	H11	107.876	H10	C5	H12	107.876
H11	C5	H12	107.879

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

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

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)