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	hartrees
Energy at 0K	-249.198581
Energy at 298.15K	-249.208078
Nuclear repulsion energy	208.242698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3019	33.76
2	A'	2988	2971	33.48
3	A'	2972	2956	15.67
4	A'	2970	2954	5.81
5	A'	2958	2942	15.08
6	A'	2246	2234	3.44
7	A'	1537	1529	6.65
8	A'	1523	1514	2.70
9	A'	1511	1502	0.63
10	A'	1496	1487	3.87
11	A'	1425	1417	3.20
12	A'	1362	1354	0.70
13	A'	1346	1338	3.78
14	A'	1288	1281	0.25
15	A'	1106	1100	7.98
16	A'	997	992	0.18
17	A'	960	955	0.40
18	A'	916	911	0.25
19	A'	870	866	2.73
20	A'	568	565	2.58
21	A'	373	371	0.67
22	A'	292	291	0.66
23	A'	131	130	3.57
24	A"	3041	3024	72.08
25	A"	3027	3011	0.22
26	A"	2999	2983	0.10
27	A"	2983	2966	5.42
28	A"	1531	1523	8.00
29	A"	1336	1329	0.13
30	A"	1325	1317	0.39
31	A"	1254	1247	0.06
32	A"	1149	1143	0.17
33	A"	946	941	1.06
34	A"	799	795	0.19
35	A"	735	731	6.24
36	A"	445	443	0.08
37	A"	237	236	0.07
38	A"	114	113	0.56
39	A"	86	86	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.418	0.000
C2	1.464	0.942	0.000
C3	1.526	2.496	0.000
C4	-0.044	-1.150	0.000
N5	-2.525	-2.070	0.000
C6	-1.418	-1.671	0.000
H7	2.571	2.847	0.000
H8	-0.532	0.792	0.892
H9	-0.532	0.792	-0.892
H10	1.991	0.551	0.890
H11	1.991	0.551	-0.890
H12	1.024	2.904	-0.894
H13	1.024	2.904	0.894
H14	0.486	-1.532	-0.891
H15	0.486	-1.532	0.891

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5554	2.5781	1.5691	3.5449	2.5248	3.5367	1.1033	1.1033	2.1846	2.1846	2.8332	2.8332	2.1990	2.1990
C2	1.5554		1.5554	2.5799	4.9989	3.8906	2.2026	2.1913	2.1913	1.1057	1.1057	2.2004	2.2004	2.8065	2.8065
C3	2.5781	1.5554		3.9704	6.1041	5.1021	1.1025	2.8163	2.8163	2.1894	2.1894	1.1032	1.1032	4.2553	4.2553
C4	1.5691	2.5799	3.9704		2.6454	1.4688	4.7768	2.1920	2.1920	2.7979	2.7979	4.2870	4.2870	1.1052	1.1052
N5	3.5449	4.9989	6.1041	2.6454		1.1767	7.0812	3.6000	3.6000	5.2963	5.2963	6.1753	6.1753	3.1855	3.1855
C6	2.5248	3.8906	5.1021	1.4688	1.1767		6.0267	2.7653	2.7653	4.1650	4.1650	5.2622	5.2622	2.1067	2.1067
H7	3.5367	2.2026	1.1025	4.7768	7.0812	6.0267		3.8266	3.8266	2.5299	2.5299	1.7878	1.7878	4.9315	4.9315
H8	1.1033	2.1913	2.8163	2.1920	3.6000	2.7653	3.8266		1.7832	2.5335	3.0974	3.1730	2.6229	3.1011	2.5374
H9	1.1033	2.1913	2.8163	2.1920	3.6000	2.7653	3.8266	1.7832		3.0974	2.5335	2.6229	3.1730	2.5374	3.1011
H10	2.1846	1.1057	2.1894	2.7979	5.2963	4.1650	2.5299	2.5335	3.0974		1.7806	3.1072	2.5439	3.1271	2.5700
H11	2.1846	1.1057	2.1894	2.7979	5.2963	4.1650	2.5299	3.0974	2.5335	1.7806		2.5439	3.1072	2.5700	3.1271
H12	2.8332	2.2004	1.1032	4.2870	6.1753	5.2622	1.7878	3.1730	2.6229	3.1072	2.5439		1.7879	4.4690	4.8124
H13	2.8332	2.2004	1.1032	4.2870	6.1753	5.2622	1.7878	2.6229	3.1730	2.5439	3.1072	1.7879		4.8124	4.4690
H14	2.1990	2.8065	4.2553	1.1052	3.1855	2.1067	4.9315	3.1011	2.5374	3.1271	2.5700	4.4690	4.8124		1.7824
H15	2.1990	2.8065	4.2553	1.1052	3.1855	2.1067	4.9315	2.5374	3.1011	2.5700	3.1271	4.8124	4.4690	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.944	C1	C2	H10	109.190
C1	C2	H11	109.190	C1	C4	C6	112.381
C1	C4	H14	109.393	C1	C4	H15	109.393
C2	C1	C4	111.315	C2	C1	H8	109.841
C2	C1	H9	109.841	C2	C3	H7	110.781
C2	C3	H12	110.567	C2	C3	H13	110.567
C3	C2	H10	109.567	C3	C2	H11	109.567
C4	C1	H8	108.970	C4	C1	H9	108.970
C4	C6	N5	179.077	C6	C4	H14	109.035
C6	C4	H15	109.035	H7	C3	H12	108.293
H7	C3	H13	108.293	H8	C1	H9	107.827
H10	C2	H11	107.267	H12	C3	H13	108.251
H14	C4	H15	107.481

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: BLYP/3-21G

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
1	C	-0.320
2	C	-0.350
3	C	-0.519
4	C	-0.421
5	N	-0.471
6	C	0.340
7	H	0.180
8	H	0.194
9	H	0.194
10	H	0.177
11	H	0.177
12	H	0.179
13	H	0.179
14	H	0.230
15	H	0.230

	x	y	z	Total
	3.428	1.685	0.000	3.820
CHELPG
AIM
ESP

<r²>	263.660
(<r²>)^1/2	16.238

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)