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	hartrees
Energy at 0K	-250.662082
Energy at 298.15K	-250.671393
Nuclear repulsion energy	209.575586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3016	3007	36.14
2	A'	2966	2957	45.78
3	A'	2956	2947	19.29
4	A'	2952	2943	2.21
5	A'	2935	2926	19.33
6	A'	2256	2249	11.32
7	A'	1480	1475	7.13
8	A'	1465	1461	0.59
9	A'	1455	1451	0.89
10	A'	1437	1433	2.68
11	A'	1382	1377	1.66
12	A'	1352	1348	0.17
13	A'	1322	1318	3.24
14	A'	1253	1249	2.06
15	A'	1089	1086	3.23
16	A'	1014	1011	0.07
17	A'	970	967	1.01
18	A'	908	906	0.02
19	A'	871	868	1.82
20	A'	525	524	1.02
21	A'	370	369	0.71
22	A'	272	271	0.80
23	A'	123	122	5.41
24	A"	3012	3003	71.01
25	A"	3000	2991	8.13
26	A"	2976	2967	0.23
27	A"	2953	2944	8.45
28	A"	1466	1462	6.61
29	A"	1302	1298	0.09
30	A"	1282	1279	0.51
31	A"	1213	1209	0.02
32	A"	1111	1108	0.04
33	A"	914	911	0.45
34	A"	777	774	0.06
35	A"	720	718	3.91
36	A"	371	370	0.21
37	A"	232	231	0.10
38	A"	111	111	0.46
39	A"	82	82	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.412	0.000
C2	1.437	0.966	0.000
C3	1.487	2.504	0.000
C4	-0.032	-1.140	0.000
N5	-2.478	-2.100	0.000
C6	-1.392	-1.686	0.000
H7	2.522	2.866	0.000
H8	-0.544	0.780	0.880
H9	-0.544	0.780	-0.880
H10	1.975	0.581	0.880
H11	1.975	0.581	-0.880
H12	0.988	2.918	-0.886
H13	0.988	2.918	0.886
H14	0.497	-1.529	-0.881
H15	0.497	-1.529	0.881

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5397	2.5664	1.5521	3.5285	2.5180	3.5188	1.0983	1.0983	2.1684	2.1684	2.8356	2.8356	2.1889	2.1889
C2	1.5397		1.5389	2.5673	4.9724	3.8775	2.1883	2.1757	2.1757	1.1005	1.1005	2.1901	2.1901	2.8076	2.8076
C3	2.5664	1.5389		3.9476	6.0757	5.0838	1.0967	2.8058	2.8058	2.1698	2.1698	1.0978	1.0978	4.2448	4.2448
C4	1.5521	2.5673	3.9476		2.6277	1.4656	4.7507	2.1729	2.1729	2.7863	2.7863	4.2767	4.2767	1.0994	1.0994
N5	3.5285	4.9724	6.0757	2.6277		1.1623	7.0470	3.5786	3.5786	5.2717	5.2717	6.1625	6.1625	3.1556	3.1556
C6	2.5180	3.8775	5.0838	1.4656	1.1623		6.0035	2.7522	2.7522	4.1534	4.1534	5.2581	5.2581	2.0909	2.0909
H7	3.5188	2.1883	1.0967	4.7507	7.0470	6.0035		3.8117	3.8117	2.5086	2.5086	1.7722	1.7722	4.9183	4.9183
H8	1.0983	2.1757	2.8058	2.1729	3.5786	2.7522	3.8117		1.7606	2.5267	3.0792	3.1686	2.6305	3.0851	2.5326
H9	1.0983	2.1757	2.8058	2.1729	3.5786	2.7522	3.8117	1.7606		3.0792	2.5267	2.6305	3.1686	2.5326	3.0851
H10	2.1684	1.1005	2.1698	2.7863	5.2717	4.1534	2.5086	2.5267	3.0792		1.7593	3.0904	2.5362	3.1203	2.5759
H11	2.1684	1.1005	2.1698	2.7863	5.2717	4.1534	2.5086	3.0792	2.5267	1.7593		2.5362	3.0904	2.5759	3.1203
H12	2.8356	2.1901	1.0978	4.2767	6.1625	5.2581	1.7722	3.1686	2.6305	3.0904	2.5362		1.7723	4.4736	4.8102
H13	2.8356	2.1901	1.0978	4.2767	6.1625	5.2581	1.7722	2.6305	3.1686	2.5362	3.0904	1.7723		4.8102	4.4736
H14	2.1889	2.8076	4.2448	1.0994	3.1556	2.0909	4.9183	3.0851	2.5326	3.1203	2.5759	4.4736	4.8102		1.7628
H15	2.1889	2.8076	4.2448	1.0994	3.1556	2.0909	4.9183	2.5326	3.0851	2.5759	3.1203	4.8102	4.4736	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.944	C1	C2	H10	109.299
C1	C2	H11	109.299	C1	C4	C6	113.079
C1	C4	H14	110.111	C1	C4	H15	110.111
C2	C1	C4	112.266	C2	C1	H8	109.995
C2	C1	H9	109.995	C2	C3	H7	111.142
C2	C3	H12	111.226	C2	C3	H13	111.226
C3	C2	H10	109.470	C3	C2	H11	109.470
C4	C1	H8	108.929	C4	C1	H9	108.929
C4	C6	N5	178.948	C6	C4	H14	108.362
C6	C4	H15	108.362	H7	C3	H12	107.712
H7	C3	H13	107.712	H8	C1	H9	106.552
H10	C2	H11	106.133	H12	C3	H13	107.648
H14	C4	H15	106.584

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: BLYP/cc-pVTZ

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	-0.118
2	C	-0.134
3	C	-0.283
4	C	-0.137
5	N	-0.045
6	C	-0.121
7	H	0.094
8	H	0.093
9	H	0.093
10	H	0.078
11	H	0.078
12	H	0.089
13	H	0.089
14	H	0.112
15	H	0.112

	x	y	z	Total
	3.781	1.910	0.000	4.236
CHELPG
AIM
ESP

<r²>	262.354
(<r²>)^1/2	16.197

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)