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	hartrees
Energy at 0K	-249.332315
Energy at 298.15K	-249.341965
Nuclear repulsion energy	209.931955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3007	29.92
2	A'	3067	2960	29.54
3	A'	3053	2946	0.86
4	A'	3049	2942	18.07
5	A'	3039	2932	14.04
6	A'	2350	2267	4.64
7	A'	1572	1517	8.74
8	A'	1558	1503	3.92
9	A'	1547	1493	0.59
10	A'	1532	1478	4.63
11	A'	1464	1412	5.37
12	A'	1404	1355	0.38
13	A'	1388	1340	3.91
14	A'	1327	1280	0.94
15	A'	1142	1102	8.80
16	A'	1039	1003	0.19
17	A'	1001	966	0.27
18	A'	949	915	0.11
19	A'	902	870	3.73
20	A'	588	567	2.26
21	A'	386	373	0.75
22	A'	302	291	0.83
23	A'	135	130	3.97
24	A"	3122	3012	61.98
25	A"	3109	3000	1.25
26	A"	3085	2977	0.01
27	A"	3066	2959	4.33
28	A"	1567	1512	9.37
29	A"	1372	1324	0.12
30	A"	1362	1314	0.45
31	A"	1289	1243	0.08
32	A"	1183	1141	0.16
33	A"	973	939	1.25
34	A"	822	793	0.16
35	A"	753	727	6.79
36	A"	459	443	0.03
37	A"	243	235	0.07
38	A"	117	112	0.54
39	A"	89	86	2.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.414	0.000
C2	1.452	0.936	0.000
C3	1.508	2.478	0.000
C4	-0.041	-1.141	0.000
N5	-2.500	-2.056	0.000
C6	-1.406	-1.658	0.000
H7	2.544	2.832	0.000
H8	-0.528	0.786	0.885
H9	-0.528	0.786	-0.885
H10	1.976	0.548	0.884
H11	1.976	0.548	-0.884
H12	1.007	2.881	-0.888
H13	1.007	2.881	0.888
H14	0.485	-1.521	-0.885
H15	0.485	-1.521	0.885

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5433	2.5561	1.5551	3.5141	2.5040	3.5098	1.0961	1.0961	2.1688	2.1688	2.8089	2.8089	2.1819	2.1819
C2	1.5433		1.5434	2.5577	4.9568	3.8598	2.1880	2.1747	2.1747	1.0981	1.0981	2.1844	2.1844	2.7843	2.7843
C3	2.5561	1.5434		3.9362	6.0512	5.0594	1.0952	2.7912	2.7912	2.1738	2.1738	1.0960	1.0960	4.2212	4.2212
C4	1.5551	2.5577	3.9362		2.6236	1.4596	4.7396	2.1758	2.1758	2.7753	2.7753	4.2500	4.2500	1.0976	1.0976
N5	3.5141	4.9568	6.0512	2.6236		1.1641	7.0236	3.5705	3.5705	5.2532	5.2532	6.1206	6.1206	3.1593	3.1593
C6	2.5040	3.8598	5.0594	1.4596	1.1641		5.9802	2.7440	2.7440	4.1336	4.1336	5.2170	5.2170	2.0925	2.0925
H7	3.5098	2.1880	1.0952	4.7396	7.0236	5.9802		3.7957	3.7957	2.5139	2.5139	1.7756	1.7756	4.8955	4.8955
H8	1.0961	2.1747	2.7912	2.1758	3.5705	2.7440	3.7957		1.7704	2.5154	3.0754	3.1448	2.5973	3.0794	2.5197
H9	1.0961	2.1747	2.7912	2.1758	3.5705	2.7440	3.7957	1.7704		3.0754	2.5154	2.5973	3.1448	2.5197	3.0794
H10	2.1688	1.0981	2.1738	2.7753	5.2532	4.1336	2.5139	2.5154	3.0754		1.7685	3.0856	2.5261	3.1037	2.5499
H11	2.1688	1.0981	2.1738	2.7753	5.2532	4.1336	2.5139	3.0754	2.5154	1.7685		2.5261	3.0856	2.5499	3.1037
H12	2.8089	2.1844	1.0960	4.2500	6.1206	5.2170	1.7756	3.1448	2.5973	3.0856	2.5261		1.7756	4.4326	4.7740
H13	2.8089	2.1844	1.0960	4.2500	6.1206	5.2170	1.7756	2.5973	3.1448	2.5261	3.0856	1.7756		4.7740	4.4326
H14	2.1819	2.7843	4.2212	1.0976	3.1593	2.0925	4.8955	3.0794	2.5197	3.1037	2.5499	4.4326	4.7740		1.7702
H15	2.1819	2.7843	4.2212	1.0976	3.1593	2.0925	4.8955	2.5197	3.0794	2.5499	3.1037	4.7740	4.4326	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.810	C1	C2	H10	109.226
C1	C2	H11	109.226	C1	C4	C6	112.287
C1	C4	H14	109.470	C1	C4	H15	109.470
C2	C1	C4	111.279	C2	C1	H8	109.801
C2	C1	H9	109.801	C2	C3	H7	110.893
C2	C3	H12	110.564	C2	C3	H13	110.564
C3	C2	H10	109.604	C3	C2	H11	109.604
C4	C1	H8	109.080	C4	C1	H9	109.080
C4	C6	N5	179.195	C6	C4	H14	109.001
C6	C4	H15	109.001	H7	C3	H12	108.262
H7	C3	H13	108.262	H8	C1	H9	107.722
H10	C2	H11	107.262	H12	C3	H13	108.203
H14	C4	H15	107.492

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B3LYP/3-21G

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	-0.348	0.093
2	C	-0.383	0.053
3	C	-0.553	-0.438
4	C	-0.445	-0.507
5	N	-0.485	-0.466
6	C	0.345	0.465
7	H	0.193	0.125
8	H	0.209	0.032
9	H	0.209	0.032
10	H	0.191	0.027
11	H	0.191	0.027
12	H	0.192	0.113
13	H	0.192	0.113
14	H	0.246	0.165
15	H	0.246	0.165

	x	y	z	Total
	3.512	1.709	0.000	3.906
CHELPG
AIM
ESP	3.509	1.699	0.000	3.899

	x	y	z
x	8.891	1.687	0.000
y	1.687	7.924	0.000
z	0.000	0.000	6.206

<r²>	259.780
(<r²>)^1/2	16.118

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)