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	hartrees
Energy at 0K	-250.600647
Energy at 298.15K	-250.610106
Nuclear repulsion energy	210.682928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3000	31.24
2	A'	3068	2935	37.20
3	A'	3058	2925	3.36
4	A'	3054	2922	19.35
5	A'	3038	2907	20.65
6	A'	2377	2274	12.75
7	A'	1534	1468	7.30
8	A'	1521	1455	1.13
9	A'	1513	1447	1.00
10	A'	1492	1427	3.25
11	A'	1436	1374	3.15
12	A'	1419	1357	0.48
13	A'	1371	1311	2.69
14	A'	1287	1232	1.16
15	A'	1136	1087	4.99
16	A'	1080	1033	0.26
17	A'	1037	993	0.67
18	A'	952	911	0.16
19	A'	915	875	3.18
20	A'	546	522	0.96
21	A'	384	367	0.82
22	A'	281	269	1.22
23	A'	126	120	5.63
24	A"	3131	2995	58.96
25	A"	3118	2983	11.83
26	A"	3097	2963	1.14
27	A"	3072	2939	8.47
28	A"	1525	1459	8.41
29	A"	1345	1287	0.13
30	A"	1327	1270	0.68
31	A"	1252	1198	0.11
32	A"	1148	1098	0.00
33	A"	941	901	1.14
34	A"	799	764	0.03
35	A"	739	707	5.52
36	A"	395	378	0.43
37	A"	246	236	0.09
38	A"	115	110	0.40
39	A"	89	85	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.409	0.000
C2	1.424	0.964	0.000
C3	1.460	2.491	0.000
C4	-0.020	-1.129	0.000
N5	-2.457	-2.098	0.000
C6	-1.375	-1.677	0.000
H7	2.490	2.863	0.000
H8	-0.545	0.775	0.879
H9	-0.545	0.775	-0.879
H10	1.964	0.583	0.879
H11	1.964	0.583	-0.879
H12	0.958	2.899	-0.885
H13	0.958	2.899	0.885
H14	0.509	-1.517	-0.881
H15	0.509	-1.517	0.881

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5290	2.5432	1.5377	3.5102	2.4985	3.4966	1.0972	1.0972	2.1584	2.1584	2.8111	2.8111	2.1774	2.1774
C2	1.5290		1.5271	2.5429	4.9442	3.8491	2.1775	2.1649	2.1649	1.0992	1.0992	2.1782	2.1782	2.7871	2.7871
C3	2.5432	1.5271		3.9106	6.0336	5.0412	1.0954	2.7818	2.7818	2.1597	2.1597	1.0965	1.0965	4.2120	4.2120
C4	1.5377	2.5429	3.9106		2.6233	1.4622	4.7155	2.1616	2.1616	2.7637	2.7637	4.2383	4.2383	1.0977	1.0977
N5	3.5102	4.9442	6.0336	2.6233		1.1611	7.0065	3.5613	3.5613	5.2447	5.2447	6.1168	6.1168	3.1482	3.1482
C6	2.4985	3.8491	5.0412	1.4622	1.1611		5.9630	2.7340	2.7340	4.1268	4.1268	5.2124	5.2124	2.0858	2.0858
H7	3.4966	2.1775	1.0954	4.7155	7.0065	5.9630		3.7877	3.7877	2.4992	2.4992	1.7703	1.7703	4.8870	4.8870
H8	1.0972	2.1649	2.7818	2.1616	3.5613	2.7340	3.7877		1.7587	2.5155	3.0692	3.1438	2.6020	3.0752	2.5218
H9	1.0972	2.1649	2.7818	2.1616	3.5613	2.7340	3.7877	1.7587		3.0692	2.5155	2.6020	3.1438	2.5218	3.0752
H10	2.1584	1.0992	2.1597	2.7637	5.2447	4.1268	2.4992	2.5155	3.0692		1.7580	3.0798	2.5246	3.1020	2.5548
H11	2.1584	1.0992	2.1597	2.7637	5.2447	4.1268	2.4992	3.0692	2.5155	1.7580		2.5246	3.0798	2.5548	3.1020
H12	2.8111	2.1782	1.0965	4.2383	6.1168	5.2124	1.7703	3.1438	2.6020	3.0798	2.5246		1.7700	4.4384	4.7767
H13	2.8111	2.1782	1.0965	4.2383	6.1168	5.2124	1.7703	2.6020	3.1438	2.5246	3.0798	1.7700		4.7767	4.4384
H14	2.1774	2.7871	4.2120	1.0977	3.1482	2.0858	4.8870	3.0752	2.5218	3.1020	2.5548	4.4384	4.7767		1.7611
H15	2.1774	2.7871	4.2120	1.0977	3.1482	2.0858	4.8870	2.5218	3.0752	2.5548	3.1020	4.7767	4.4384	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.645	C1	C2	H10	109.336
C1	C2	H11	109.336	C1	C4	C6	112.756
C1	C4	H14	110.306	C1	C4	H15	110.306
C2	C1	C4	112.035	C2	C1	H8	109.958
C2	C1	H9	109.958	C2	C3	H7	111.193
C2	C3	H12	111.187	C2	C3	H13	111.187
C3	C2	H10	109.560	C3	C2	H11	109.560
C4	C1	H8	109.097	C4	C1	H9	109.097
C4	C6	N5	179.210	C6	C4	H14	108.289
C6	C4	H15	108.289	H7	C3	H12	107.734
H7	C3	H13	107.734	H8	C1	H9	106.536
H10	C2	H11	106.198	H12	C3	H13	107.632
H14	C4	H15	106.679

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3PW91/6-31G*

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	-0.312	0.084
2	C	-0.310	0.106
3	C	-0.511	-0.386
4	C	-0.399	-0.400
5	N	-0.490	-0.472
6	C	0.368	0.411
7	H	0.175	0.108
8	H	0.185	0.028
9	H	0.185	0.028
10	H	0.165	0.005
11	H	0.165	0.005
12	H	0.172	0.096
13	H	0.172	0.096
14	H	0.218	0.146
15	H	0.218	0.146

	x	y	z	Total
	3.744	1.892	0.000	4.195
CHELPG
AIM
ESP	3.747	1.895	0.000	4.199

<r²>	258.334
(<r²>)^1/2	16.073

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)