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	hartrees
Energy at 0K	-250.629383
Energy at 298.15K	-250.638874
Nuclear repulsion energy	211.109020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	2995	29.76
2	A'	3088	2928	35.03
3	A'	3078	2919	3.31
4	A'	3074	2915	19.11
5	A'	3058	2900	20.29
6	A'	2400	2276	13.33
7	A'	1542	1463	7.65
8	A'	1529	1450	1.25
9	A'	1521	1442	1.01
10	A'	1500	1423	3.34
11	A'	1446	1371	3.39
12	A'	1430	1356	0.66
13	A'	1380	1308	2.52
14	A'	1294	1227	0.97
15	A'	1145	1085	5.04
16	A'	1091	1035	0.27
17	A'	1049	994	0.67
18	A'	960	911	0.26
19	A'	922	875	3.29
20	A'	550	522	0.89
21	A'	387	367	0.82
22	A'	282	268	1.26
23	A'	126	120	5.71
24	A"	3152	2989	55.68
25	A"	3139	2977	11.53
26	A"	3118	2957	1.38
27	A"	3093	2933	8.27
28	A"	1533	1453	8.68
29	A"	1353	1283	0.14
30	A"	1335	1266	0.67
31	A"	1260	1194	0.12
32	A"	1155	1095	0.00
33	A"	946	897	1.16
34	A"	802	761	0.03
35	A"	743	704	5.56
36	A"	398	378	0.45
37	A"	247	234	0.10
38	A"	116	110	0.37
39	A"	89	84	3.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.422	0.960	0.000
C3	1.460	2.483	0.000
C4	-0.020	-1.126	0.000
N5	-2.455	-2.090	0.000
C6	-1.374	-1.673	0.000
H7	2.488	2.854	0.000
H8	-0.544	0.774	0.878
H9	-0.544	0.774	-0.878
H10	1.960	0.578	0.878
H11	1.960	0.578	-0.878
H12	0.958	2.891	-0.884
H13	0.958	2.891	0.884
H14	0.508	-1.513	-0.879
H15	0.508	-1.513	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5257	2.5371	1.5346	3.5021	2.4937	3.4895	1.0956	1.0956	2.1543	2.1543	2.8042	2.8042	2.1733	2.1733
C2	1.5257		1.5240	2.5362	4.9327	3.8406	2.1740	2.1612	2.1612	1.0976	1.0976	2.1741	2.1741	2.7795	2.7795
C3	2.5371	1.5240		3.9011	6.0195	5.0302	1.0936	2.7757	2.7757	2.1563	2.1563	1.0948	1.0948	4.2014	4.2014
C4	1.5346	2.5362	3.9011		2.6183	1.4599	4.7052	2.1581	2.1581	2.7562	2.7562	4.2281	4.2281	1.0960	1.0960
N5	3.5021	4.9327	6.0195	2.6183		1.1585	6.9913	3.5532	3.5532	5.2325	5.2325	6.1021	6.1021	3.1435	3.1435
C6	2.4937	3.8406	5.0302	1.4599	1.1585		5.9509	2.7293	2.7293	4.1174	4.1174	5.2008	5.2008	2.0829	2.0829
H7	3.4895	2.1740	1.0936	4.7052	6.9913	5.9509		3.7804	3.7804	2.4961	2.4961	1.7674	1.7674	4.8758	4.8758
H8	1.0956	2.1612	2.7757	2.1581	3.5532	2.7293	3.7804		1.7560	2.5115	3.0642	3.1367	2.5954	3.0702	2.5177
H9	1.0956	2.1612	2.7757	2.1581	3.5532	2.7293	3.7804	1.7560		3.0642	2.5115	2.5954	3.1367	2.5177	3.0702
H10	2.1543	1.0976	2.1563	2.7562	5.2325	4.1174	2.4961	2.5115	3.0642		1.7550	3.0749	2.5206	3.0935	2.5464
H11	2.1543	1.0976	2.1563	2.7562	5.2325	4.1174	2.4961	3.0642	2.5115	1.7550		2.5206	3.0749	2.5464	3.0935
H12	2.8042	2.1741	1.0948	4.2281	6.1021	5.2008	1.7674	3.1367	2.5954	3.0749	2.5206		1.7671	4.4274	4.7654
H13	2.8042	2.1741	1.0948	4.2281	6.1021	5.2008	1.7674	2.5954	3.1367	2.5206	3.0749	1.7671		4.7654	4.4274
H14	2.1733	2.7795	4.2014	1.0960	3.1435	2.0829	4.8758	3.0702	2.5177	3.0935	2.5464	4.4274	4.7654		1.7582
H15	2.1733	2.7795	4.2014	1.0960	3.1435	2.0829	4.8758	2.5177	3.0702	2.5464	3.0935	4.7654	4.4274	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.592	C1	C2	H10	109.336
C1	C2	H11	109.336	C1	C4	C6	112.740
C1	C4	H14	110.294	C1	C4	H15	110.294
C2	C1	C4	111.942	C2	C1	H8	109.987
C2	C1	H9	109.987	C2	C3	H7	111.242
C2	C3	H12	111.175	C2	C3	H13	111.175
C3	C2	H10	109.604	C3	C2	H11	109.604
C4	C1	H8	109.125	C4	C1	H9	109.125
C4	C6	N5	179.092	C6	C4	H14	108.322
C6	C4	H15	108.322	H7	C3	H12	107.730
H7	C3	H13	107.730	H8	C1	H9	106.518
H10	C2	H11	106.163	H12	C3	H13	107.614
H14	C4	H15	106.653

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: mPW1PW91/6-31G*

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
1	C	-0.321
2	C	-0.320
3	C	-0.520
4	C	-0.405
5	N	-0.490
6	C	0.367
7	H	0.178
8	H	0.189
9	H	0.189
10	H	0.169
11	H	0.169
12	H	0.175
13	H	0.175
14	H	0.222
15	H	0.222

	x	y	z	Total
	3.751	1.885	0.000	4.198
CHELPG
AIM
ESP

<r²>	257.290
(<r²>)^1/2	16.040

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)