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	hartrees
Energy at 0K	-250.687714
Energy at 298.15K	-250.697177
Nuclear repulsion energy	211.582861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2991	29.40
2	A'	3049	2932	32.85
3	A'	3039	2922	4.05
4	A'	3034	2917	20.37
5	A'	3019	2903	18.41
6	A'	2363	2272	15.74
7	A'	1505	1447	10.22
8	A'	1492	1434	0.89
9	A'	1483	1426	0.84
10	A'	1463	1407	3.58
11	A'	1408	1354	3.43
12	A'	1397	1344	0.30
13	A'	1353	1301	2.28
14	A'	1274	1225	1.00
15	A'	1126	1083	3.80
16	A'	1073	1032	0.13
17	A'	1029	989	0.94
18	A'	945	909	0.13
19	A'	907	872	2.49
20	A'	546	525	0.72
21	A'	382	367	0.80
22	A'	278	267	1.10
23	A'	124	120	5.85
24	A"	3104	2985	57.65
25	A"	3094	2975	5.04
26	A"	3072	2954	1.69
27	A"	3046	2929	6.67
28	A"	1492	1435	8.13
29	A"	1330	1279	0.08
30	A"	1311	1260	0.49
31	A"	1238	1190	0.06
32	A"	1134	1090	0.03
33	A"	930	895	0.72
34	A"	789	759	0.04
35	A"	732	704	5.08
36	A"	390	375	0.37
37	A"	239	230	0.11
38	A"	115	110	0.52
39	A"	85	82	3.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.420	0.957	0.000
C3	1.462	2.479	0.000
C4	-0.025	-1.125	0.000
N5	-2.449	-2.082	0.000
C6	-1.375	-1.669	0.000
H7	2.490	2.847	0.000
H8	-0.543	0.773	0.875
H9	-0.543	0.773	-0.875
H10	1.957	0.575	0.875
H11	1.957	0.575	-0.875
H12	0.963	2.888	-0.881
H13	0.963	2.888	0.881
H14	0.500	-1.514	-0.877
H15	0.500	-1.514	0.877

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5232	2.5358	1.5327	3.4922	2.4903	3.4857	1.0931	1.0931	2.1501	2.1501	2.8032	2.8032	2.1706	2.1706
C2	1.5232		1.5221	2.5350	4.9206	3.8355	2.1711	2.1573	2.1573	1.0951	1.0951	2.1709	2.1709	2.7796	2.7796
C3	2.5358	1.5221		3.8989	6.0086	5.0255	1.0911	2.7739	2.7739	2.1527	2.1527	1.0923	1.0923	4.2002	4.2002
C4	1.5327	2.5350	3.8989		2.6061	1.4551	4.7012	2.1539	2.1539	2.7539	2.7539	4.2259	4.2259	1.0937	1.0937
N5	3.4922	4.9206	6.0086	2.6061		1.1511	6.9776	3.5435	3.5435	5.2190	5.2190	6.0928	6.0928	3.1283	3.1283
C6	2.4903	3.8355	5.0255	1.4551	1.1511		5.9437	2.7250	2.7250	4.1111	4.1111	5.1971	5.1971	2.0752	2.0752
H7	3.4857	2.1711	1.0911	4.7012	6.9776	5.9437		3.7762	3.7762	2.4922	2.4922	1.7630	1.7630	4.8734	4.8734
H8	1.0931	2.1573	2.7739	2.1539	3.5435	2.7250	3.7762		1.7505	2.5074	3.0578	3.1343	2.5958	3.0647	2.5141
H9	1.0931	2.1573	2.7739	2.1539	3.5435	2.7250	3.7762	1.7505		3.0578	2.5074	2.5958	3.1343	2.5141	3.0647
H10	2.1501	1.0951	2.1527	2.7539	5.2190	4.1111	2.4922	2.5074	3.0578		1.7498	3.0693	2.5172	3.0917	2.5473
H11	2.1501	1.0951	2.1527	2.7539	5.2190	4.1111	2.4922	3.0578	2.5074	1.7498		2.5172	3.0693	2.5473	3.0917
H12	2.8032	2.1709	1.0923	4.2259	6.0928	5.1971	1.7630	3.1343	2.5958	3.0693	2.5172		1.7625	4.4265	4.7630
H13	2.8032	2.1709	1.0923	4.2259	6.0928	5.1971	1.7630	2.5958	3.1343	2.5172	3.0693	1.7625		4.7630	4.4265
H14	2.1706	2.7796	4.2002	1.0937	3.1283	2.0752	4.8734	3.0647	2.5141	3.0917	2.5473	4.4265	4.7630		1.7545
H15	2.1706	2.7796	4.2002	1.0937	3.1283	2.0752	4.8734	2.5141	3.0647	2.5473	3.0917	4.7630	4.4265	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.747	C1	C2	H10	109.312
C1	C2	H11	109.312	C1	C4	C6	112.894
C1	C4	H14	110.357	C1	C4	H15	110.357
C2	C1	C4	112.104	C2	C1	H8	109.999
C2	C1	H9	109.999	C2	C3	H7	111.298
C2	C3	H12	111.207	C2	C3	H13	111.207
C3	C2	H10	109.598	C3	C2	H11	109.598
C4	C1	H8	109.084	C4	C1	H9	109.084
C4	C6	N5	179.073	C6	C4	H14	108.173
C6	C4	H15	108.173	H7	C3	H12	107.691
H7	C3	H13	107.691	H8	C1	H9	106.400
H10	C2	H11	106.054	H12	C3	H13	107.565
H14	C4	H15	106.657

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3PW91/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	-0.144
2	C	-0.161
3	C	-0.279
4	C	-0.140
5	N	-0.082
6	C	-0.086
7	H	0.097
8	H	0.102
9	H	0.102
10	H	0.086
11	H	0.086
12	H	0.091
13	H	0.091
14	H	0.119
15	H	0.119

	x	y	z	Total
	3.854	1.949	0.000	4.319
CHELPG
AIM
ESP

<r²>	256.899
(<r²>)^1/2	16.028

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)