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	hartrees
Energy at 0K	-249.081280
Energy at 298.15K	-249.091123
Nuclear repulsion energy	211.935536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	2930	66.92
2	A'	3218	2910	21.48
3	A'	3196	2890	29.57
4	A'	3177	2874	22.62
5	A'	3168	2865	44.62
6	A'	2594	2346	17.42
7	A'	1643	1486	7.31
8	A'	1631	1475	0.67
9	A'	1622	1467	1.36
10	A'	1611	1457	2.90
11	A'	1557	1408	0.85
12	A'	1549	1401	2.70
13	A'	1491	1348	1.71
14	A'	1399	1265	1.96
15	A'	1219	1103	3.04
16	A'	1128	1020	0.09
17	A'	1085	981	0.23
18	A'	999	904	1.67
19	A'	956	865	5.89
20	A'	597	540	0.87
21	A'	408	369	0.90
22	A'	308	279	1.85
23	A'	138	125	6.98
24	A"	3261	2949	56.09
25	A"	3239	2929	82.78
26	A"	3224	2916	0.06
27	A"	3188	2883	10.10
28	A"	1633	1477	7.70
29	A"	1457	1317	0.13
30	A"	1437	1300	0.60
31	A"	1355	1226	0.00
32	A"	1248	1129	0.03
33	A"	1014	917	0.38
34	A"	855	774	0.00
35	A"	785	710	2.94
36	A"	435	394	1.10
37	A"	264	239	0.19
38	A"	123	112	0.16
39	A"	97	87	4.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.403	0.000
C2	1.425	0.954	0.000
C3	1.467	2.480	0.000
C4	-0.023	-1.130	0.000
N5	-2.446	-2.071	0.000
C6	-1.390	-1.668	0.000
H7	2.488	2.844	0.000
H8	-0.538	0.767	0.870
H9	-0.538	0.767	-0.870
H10	1.959	0.578	0.870
H11	1.959	0.578	-0.870
H12	0.972	2.888	-0.876
H13	0.972	2.888	0.876
H14	0.488	-1.523	-0.872
H15	0.488	-1.523	0.872

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5274	2.5423	1.5337	3.4790	2.4951	3.4857	1.0856	1.0856	2.1503	2.1503	2.8083	2.8083	2.1699	2.1699
C2	1.5274		1.5265	2.5374	4.9123	3.8473	2.1689	2.1551	2.1551	1.0877	1.0877	2.1708	2.1708	2.7879	2.7879
C3	2.5423	1.5265		3.9052	6.0014	5.0370	1.0848	2.7767	2.7767	2.1485	2.1485	1.0856	1.0856	4.2120	4.2120
C4	1.5337	2.5374	3.9052		2.5994	1.4698	4.7012	2.1498	2.1498	2.7569	2.7569	4.2312	4.2312	1.0840	1.0840
N5	3.4790	4.9123	6.0014	2.5994		1.1296	6.9645	3.5282	3.5282	5.2128	5.2128	6.0861	6.0861	3.1094	3.1094
C6	2.4951	3.8473	5.0370	1.4698	1.1296		5.9505	2.7229	2.7229	4.1255	4.1255	5.2068	5.2068	2.0759	2.0759
H7	3.4857	2.1689	1.0848	4.7012	6.9645	5.9505		3.7725	3.7725	2.4845	2.4845	1.7516	1.7516	4.8819	4.8819
H8	1.0856	2.1551	2.7767	2.1498	3.5282	2.7229	3.7725		1.7399	2.5040	3.0490	3.1352	2.6039	3.0545	2.5092
H9	1.0856	2.1551	2.7767	2.1498	3.5282	2.7229	3.7725	1.7399		3.0490	2.5040	2.6039	3.1352	2.5092	3.0545
H10	2.1503	1.0877	2.1485	2.7569	5.2128	4.1255	2.4845	2.5040	3.0490		1.7396	3.0590	2.5117	3.1001	2.5646
H11	2.1503	1.0877	2.1485	2.7569	5.2128	4.1255	2.4845	3.0490	2.5040	1.7396		2.5117	3.0590	2.5646	3.1001
H12	2.8083	2.1708	1.0856	4.2312	6.0861	5.2068	1.7516	3.1352	2.6039	3.0590	2.5117		1.7526	4.4373	4.7693
H13	2.8083	2.1708	1.0856	4.2312	6.0861	5.2068	1.7516	2.6039	3.1352	2.5117	3.0590	1.7526		4.7693	4.4373
H14	2.1699	2.7879	4.2120	1.0840	3.1094	2.0759	4.8819	3.0545	2.5092	3.1001	2.5646	4.4373	4.7693		1.7437
H15	2.1699	2.7879	4.2120	1.0840	3.1094	2.0759	4.8819	2.5092	3.0545	2.5646	3.1001	4.7693	4.4373	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.708	C1	C2	H10	109.471
C1	C2	H11	109.471	C1	C4	C6	112.327
C1	C4	H14	110.812	C1	C4	H15	110.812
C2	C1	C4	111.977	C2	C1	H8	109.972
C2	C1	H9	109.972	C2	C3	H7	111.196
C2	C3	H12	111.293	C2	C3	H13	111.293
C3	C2	H10	109.393	C3	C2	H11	109.393
C4	C1	H8	109.121	C4	C1	H9	109.121
C4	C6	N5	179.373	C6	C4	H14	107.796
C6	C4	H15	107.796	H7	C3	H12	107.615
H7	C3	H13	107.615	H8	C1	H9	106.521
H10	C2	H11	106.193	H12	C3	H13	107.641
H14	C4	H15	107.084

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.404	0.118	0.123
2	C	-0.412	0.193	0.187
3	C	-0.615	-0.237	-0.353
4	C	-0.434	-0.130	-0.363
5	N	-0.339	-0.515	-0.523
6	C	0.173	0.387	0.445
7	H	0.217	0.060	0.094
8	H	0.228	-0.014	0.007
9	H	0.228	-0.014	0.007
10	H	0.207	-0.040	-0.026
11	H	0.207	-0.040	-0.026
12	H	0.210	0.049	0.079
13	H	0.210	0.049	0.079
14	H	0.262	0.067	0.134
15	H	0.262	0.067	0.134

	x	y	z	Total
	3.952	1.911	0.000	4.390
CHELPG
AIM
ESP	3.964	1.912	0.000	4.401

	x	y	z
x	9.279	1.494	0.000
y	1.494	8.475	0.000
z	0.000	0.000	6.739

<r²>	257.395
(<r²>)^1/2	16.044

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)