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	hartrees
Energy at 0K	-250.755130
Energy at 298.15K	-250.764606
Nuclear repulsion energy	210.738520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2992	43.24
2	A'	3045	2942	44.56
3	A'	3035	2933	7.36
4	A'	3029	2927	21.57
5	A'	3013	2911	23.43
6	A'	2359	2279	11.44
7	A'	1528	1476	10.74
8	A'	1514	1463	1.54
9	A'	1503	1453	0.89
10	A'	1488	1438	3.07
11	A'	1429	1381	4.02
12	A'	1410	1363	0.36
13	A'	1370	1324	2.40
14	A'	1293	1249	0.61
15	A'	1129	1091	4.42
16	A'	1061	1025	0.12
17	A'	1018	984	0.66
18	A'	943	911	0.20
19	A'	904	874	2.93
20	A'	550	531	0.90
21	A'	384	371	0.74
22	A'	284	274	1.06
23	A'	128	123	5.68
24	A"	3093	2989	95.28
25	A"	3083	2979	1.39
26	A"	3062	2959	1.06
27	A"	3035	2933	8.99
28	A"	1518	1467	9.62
29	A"	1350	1304	0.10
30	A"	1332	1287	0.75
31	A"	1254	1212	0.06
32	A"	1151	1112	0.01
33	A"	943	912	0.70
34	A"	799	772	0.03
35	A"	737	713	4.43
36	A"	395	381	0.31
37	A"	241	233	0.13
38	A"	114	110	0.34
39	A"	87	84	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.428	0.960	0.000
C3	1.474	2.489	0.000
C4	-0.028	-1.133	0.000
N5	-2.462	-2.087	0.000
C6	-1.385	-1.676	0.000
H7	2.504	2.855	0.000
H8	-0.544	0.776	0.876
H9	-0.544	0.776	-0.876
H10	1.967	0.577	0.876
H11	1.967	0.577	-0.876
H12	0.976	2.903	-0.882
H13	0.976	2.903	0.882
H14	0.499	-1.523	-0.877
H15	0.499	-1.523	0.877

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5313	2.5500	1.5412	3.5049	2.5024	3.5012	1.0949	1.0949	2.1597	2.1597	2.8205	2.8205	2.1785	2.1785
C2	1.5313		1.5299	2.5499	4.9413	3.8553	2.1794	2.1658	2.1658	1.0970	1.0970	2.1812	2.1812	2.7922	2.7922
C3	2.5500	1.5299		3.9211	6.0354	5.0519	1.0930	2.7879	2.7879	2.1598	2.1598	1.0941	1.0941	4.2206	4.2206
C4	1.5412	2.5499	3.9211		2.6138	1.4611	4.7243	2.1627	2.1627	2.7701	2.7701	4.2513	4.2513	1.0952	1.0952
N5	3.5049	4.9413	6.0354	2.6138		1.1528	7.0058	3.5556	3.5556	5.2420	5.2420	6.1231	6.1231	3.1392	3.1392
C6	2.5024	3.8553	5.0519	1.4611	1.1528		5.9713	2.7367	2.7367	4.1327	4.1327	5.2269	5.2269	2.0835	2.0835
H7	3.5012	2.1794	1.0930	4.7243	7.0058	5.9713		3.7918	3.7918	2.4991	2.4991	1.7644	1.7644	4.8946	4.8946
H8	1.0949	2.1658	2.7879	2.1627	3.5556	2.7367	3.7918		1.7525	2.5183	3.0679	3.1505	2.6140	3.0733	2.5240
H9	1.0949	2.1658	2.7879	2.1627	3.5556	2.7367	3.7918	1.7525		3.0679	2.5183	2.6140	3.1505	2.5240	3.0733
H10	2.1597	1.0970	2.1598	2.7701	5.2420	4.1327	2.4991	2.5183	3.0679		1.7520	3.0789	2.5274	3.1046	2.5622
H11	2.1597	1.0970	2.1598	2.7701	5.2420	4.1327	2.4991	3.0679	2.5183	1.7520		2.5274	3.0789	2.5622	3.1046
H12	2.8205	2.1812	1.0941	4.2513	6.1231	5.2269	1.7644	3.1505	2.6140	3.0789	2.5274		1.7647	4.4510	4.7862
H13	2.8205	2.1812	1.0941	4.2513	6.1231	5.2269	1.7644	2.6140	3.1505	2.5274	3.0789	1.7647		4.7862	4.4510
H14	2.1785	2.7922	4.2206	1.0952	3.1392	2.0835	4.8946	3.0733	2.5240	3.1046	2.5622	4.4510	4.7862		1.7544
H15	2.1785	2.7922	4.2206	1.0952	3.1392	2.0835	4.8946	2.5240	3.0733	2.5622	3.1046	4.7862	4.4510	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.820	C1	C2	H10	109.400
C1	C2	H11	109.400	C1	C4	C6	112.893
C1	C4	H14	110.299	C1	C4	H15	110.299
C2	C1	C4	112.178	C2	C1	H8	110.003
C2	C1	H9	110.003	C2	C3	H7	111.294
C2	C3	H12	111.370	C2	C3	H13	111.370
C3	C2	H10	109.504	C3	C2	H11	109.504
C4	C1	H8	109.078	C4	C1	H9	109.078
C4	C6	N5	179.006	C6	C4	H14	108.333
C6	C4	H15	108.333	H7	C3	H12	107.551
H7	C3	H13	107.551	H8	C1	H9	106.321
H10	C2	H11	105.982	H12	C3	H13	107.502
H14	C4	H15	106.448

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.402	0.128
2	C	-0.401	0.165
3	C	-0.613	-0.366
4	C	-0.451	-0.387
5	N	-0.229	-0.486
6	C	0.108	0.426
7	H	0.214	0.099
8	H	0.223	0.008
9	H	0.223	0.008
10	H	0.204	-0.017
11	H	0.204	-0.017
12	H	0.209	0.084
13	H	0.209	0.084
14	H	0.251	0.136
15	H	0.251	0.136

	x	y	z	Total
	3.754	1.853	0.000	4.186
CHELPG
AIM
ESP	3.768	1.864	0.000	4.204

	x	y	z
x	9.978	1.771	0.000
y	1.771	9.226	0.000
z	0.000	0.000	7.068

<r²>	259.346
(<r²>)^1/2	16.104

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)