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	hartrees
Energy at 0K	-248.220507
Energy at 298.15K	-248.230172
HF Energy	-247.643326
Nuclear repulsion energy	208.771657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3015	25.75
2	A'	3097	2956	26.90
3	A'	3088	2947	2.28
4	A'	3083	2943	15.48
5	A'	3076	2936	9.83
6	A'	2143	2045	2.86
7	A'	1607	1534	6.19
8	A'	1594	1522	3.19
9	A'	1585	1513	0.51
10	A'	1572	1500	3.54
11	A'	1496	1428	4.27
12	A'	1435	1370	0.18
13	A'	1415	1351	3.01
14	A'	1347	1286	0.40
15	A'	1160	1107	6.94
16	A'	1050	1002	0.10
17	A'	1003	957	0.44
18	A'	945	902	0.58
19	A'	894	854	2.65
20	A'	562	537	2.11
21	A'	390	372	0.63
22	A'	299	286	0.70
23	A'	134	128	3.79
24	A"	3161	3017	54.61
25	A"	3150	3006	3.57
26	A"	3128	2986	0.41
27	A"	3112	2971	3.26
28	A"	1603	1530	7.72
29	A"	1397	1334	0.15
30	A"	1385	1322	0.53
31	A"	1316	1256	0.02
32	A"	1209	1154	0.13
33	A"	997	951	0.79
34	A"	837	799	0.14
35	A"	759	725	5.28
36	A"	428	408	0.00
37	A"	255	243	0.06
38	A"	120	115	0.37
39	A"	94	90	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.415	0.000
C2	1.449	0.961	0.000
C3	1.477	2.511	0.000
C4	-0.017	-1.143	0.000
N5	-2.498	-2.106	0.000
C6	-1.388	-1.683	0.000
H7	2.507	2.881	0.000
H8	-0.532	0.781	0.886
H9	-0.532	0.781	-0.886
H10	1.976	0.582	0.885
H11	1.976	0.582	-0.885
H12	0.968	2.900	-0.889
H13	0.968	2.900	0.889
H14	0.515	-1.512	-0.886
H15	0.515	-1.512	0.886

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5481	2.5637	1.5583	3.5493	2.5156	3.5170	1.0965	1.0965	2.1715	2.1715	2.8110	2.8110	2.1827	2.1827
C2	1.5481		1.5501	2.5641	4.9985	3.8777	2.1929	2.1773	2.1773	1.0978	1.0978	2.1866	2.1866	2.7880	2.7880
C3	2.5637	1.5501		3.9473	6.0923	5.0788	1.0951	2.7951	2.7951	2.1800	2.1800	1.0955	1.0955	4.2300	4.2300
C4	1.5583	2.5641	3.9473		2.6618	1.4737	4.7505	2.1802	2.1802	2.7803	2.7803	4.2552	4.2552	1.0973	1.0973
N5	3.5493	4.9985	6.0923	2.6618		1.1882	7.0662	3.6038	3.6038	5.2941	5.2941	6.1536	6.1536	3.1965	3.1965
C6	2.5156	3.8777	5.0788	1.4737	1.1882		6.0005	2.7549	2.7549	4.1508	4.1508	5.2292	5.2292	2.1061	2.1061
H7	3.5170	2.1929	1.0951	4.7505	7.0662	6.0005		3.7992	3.7992	2.5205	2.5205	1.7775	1.7775	4.9048	4.9048
H8	1.0965	2.1773	2.7951	2.1802	3.6038	2.7549	3.7992		1.7727	2.5155	3.0768	3.1449	2.5962	3.0815	2.5207
H9	1.0965	2.1773	2.7951	2.1802	3.6038	2.7549	3.7992	1.7727		3.0768	2.5155	2.5962	3.1449	2.5207	3.0815
H10	2.1715	1.0978	2.1800	2.7803	5.2941	4.1508	2.5205	2.5155	3.0768		1.7706	3.0880	2.5276	3.1077	2.5533
H11	2.1715	1.0978	2.1800	2.7803	5.2941	4.1508	2.5205	3.0768	2.5155	1.7706		2.5276	3.0880	2.5533	3.1077
H12	2.8110	2.1866	1.0955	4.2552	6.1536	5.2292	1.7775	3.1449	2.5962	3.0880	2.5276		1.7772	4.4353	4.7773
H13	2.8110	2.1866	1.0955	4.2552	6.1536	5.2292	1.7775	2.5962	3.1449	2.5276	3.0880	1.7772		4.7773	4.4353
H14	2.1827	2.7880	4.2300	1.0973	3.1965	2.1061	4.9048	3.0815	2.5207	3.1077	2.5533	4.4353	4.7773		1.7725
H15	2.1827	2.7880	4.2300	1.0973	3.1965	2.1061	4.9048	2.5207	3.0815	2.5533	3.1077	4.7773	4.4353	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.683	C1	C2	H10	109.126
C1	C2	H11	109.126	C1	C4	C6	112.102
C1	C4	H14	109.327	C1	C4	H15	109.327
C2	C1	C4	111.257	C2	C1	H8	109.650
C2	C1	H9	109.650	C2	C3	H7	110.822
C2	C3	H12	110.300	C2	C3	H13	110.300
C3	C2	H10	109.652	C3	C2	H11	109.652
C4	C1	H8	109.176	C4	C1	H9	109.176
C4	C6	N5	179.376	C6	C4	H14	109.126
C6	C4	H15	109.126	H7	C3	H12	108.468
H7	C3	H13	108.468	H8	C1	H9	107.863
H10	C2	H11	107.504	H12	C3	H13	108.412
H14	C4	H15	107.734

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.344	0.126
2	C	-0.378	0.078
3	C	-0.531	-0.415
4	C	-0.438	-0.505
5	N	-0.425	-0.462
6	C	0.302	0.477
7	H	0.187	0.116
8	H	0.203	0.016
9	H	0.203	0.016
10	H	0.187	0.015
11	H	0.187	0.015
12	H	0.185	0.105
13	H	0.185	0.105
14	H	0.239	0.156
15	H	0.239	0.156

	x	y	z	Total
	3.362	1.678	0.000	3.757
CHELPG
AIM
ESP	3.359	1.667	0.000	3.750

	x	y	z
x	8.463	1.492	0.000
y	1.492	7.661	0.000
z	0.000	0.000	6.167

<r²>	263.232
(<r²>)^1/2	16.224

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)