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	hartrees
Energy at 0K	-250.586306
Energy at 298.15K	-250.595742
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3017	29.65
2	A'	3079	2950	31.64
3	A'	3070	2941	2.50
4	A'	3060	2931	22.75
5	A'	3051	2922	22.86
6	A'	2380	2280	17.50
7	A'	1487	1424	9.14
8	A'	1473	1411	0.44
9	A'	1467	1405	1.14
10	A'	1445	1384	3.71
11	A'	1400	1341	0.83
12	A'	1390	1331	3.07
13	A'	1338	1281	1.82
14	A'	1253	1200	1.79
15	A'	1128	1080	3.03
16	A'	1091	1045	0.20
17	A'	1048	1004	1.12
18	A'	954	914	0.62
19	A'	911	873	2.14
20	A'	542	519	0.69
21	A'	381	365	0.77
22	A'	275	264	1.21
23	A'	124	119	6.13
24	A"	3140	3008	60.83
25	A"	3133	3001	3.08
26	A"	3113	2982	2.51
27	A"	3086	2956	6.67
28	A"	1473	1411	8.01
29	A"	1319	1263	0.10
30	A"	1298	1243	0.50
31	A"	1226	1175	0.03
32	A"	1123	1075	0.04
33	A"	921	882	0.58
34	A"	780	747	0.04
35	A"	724	694	4.12
36	A"	385	369	0.47
37	A"	239	229	0.10
38	A"	111	106	0.62
39	A"	84	81	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.408	0.000
C2	1.418	0.958	0.000
C3	1.457	2.477	0.000
C4	-0.019	-1.121	0.000
N5	-2.450	-2.088	0.000
C6	-1.370	-1.670	0.000
H7	2.487	2.848	0.000
H8	-0.544	0.775	0.879
H9	-0.544	0.775	-0.879
H10	1.955	0.575	0.879
H11	1.955	0.575	-0.879
H12	0.954	2.885	-0.885
H13	0.954	2.885	0.885
H14	0.506	-1.509	-0.881
H15	0.506	-1.509	0.881

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5209	2.5304	1.5294	3.4973	2.4889	3.4839	1.0966	1.0966	2.1499	2.1499	2.7977	2.7977	2.1702	2.1702
C2	1.5209		1.5199	2.5272	4.9230	3.8311	2.1714	2.1578	2.1578	1.0986	1.0986	2.1706	2.1706	2.7738	2.7738
C3	2.5304	1.5199		3.8891	6.0084	5.0187	1.0949	2.7703	2.7703	2.1540	2.1540	1.0963	1.0963	4.1918	4.1918
C4	1.5294	2.5272	3.8891		2.6158	1.4581	4.6939	2.1543	2.1543	2.7467	2.7467	4.2162	4.2162	1.0970	1.0970
N5	3.4973	4.9230	6.0084	2.6158		1.1578	6.9809	3.5493	3.5493	5.2213	5.2213	6.0908	6.0908	3.1383	3.1383
C6	2.4889	3.8311	5.0187	1.4581	1.1578		5.9401	2.7256	2.7256	4.1067	4.1067	5.1893	5.1893	2.0792	2.0792
H7	3.4839	2.1714	1.0949	4.6939	6.9809	5.9401		3.7761	3.7761	2.4944	2.4944	1.7704	1.7704	4.8666	4.8666
H8	1.0966	2.1578	2.7703	2.1543	3.5493	2.7256	3.7761		1.7577	2.5071	3.0617	3.1320	2.5880	3.0687	2.5138
H9	1.0966	2.1578	2.7703	2.1543	3.5493	2.7256	3.7761	1.7577		3.0617	2.5071	2.5880	3.1320	2.5138	3.0687
H10	2.1499	1.0986	2.1540	2.7467	5.2213	4.1067	2.4944	2.5071	3.0617		1.7570	3.0738	2.5175	3.0884	2.5380
H11	2.1499	1.0986	2.1540	2.7467	5.2213	4.1067	2.4944	3.0617	2.5071	1.7570		2.5175	3.0738	2.5380	3.0884
H12	2.7977	2.1706	1.0963	4.2162	6.0908	5.1893	1.7704	3.1320	2.5880	3.0738	2.5175		1.7702	4.4167	4.7568
H13	2.7977	2.1706	1.0963	4.2162	6.0908	5.1893	1.7704	2.5880	3.1320	2.5175	3.0738	1.7702		4.7568	4.4167
H14	2.1702	2.7738	4.1918	1.0970	3.1383	2.0792	4.8666	3.0687	2.5138	3.0884	2.5380	4.4167	4.7568		1.7624
H15	2.1702	2.7738	4.1918	1.0970	3.1383	2.0792	4.8666	2.5138	3.0687	2.5380	3.0884	4.7568	4.4167	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.639	C1	C2	H10	109.251
C1	C2	H11	109.251	C1	C4	C6	112.819
C1	C4	H14	110.361	C1	C4	H15	110.361
C2	C1	C4	111.894	C2	C1	H8	109.990
C2	C1	H9	109.990	C2	C3	H7	111.245
C2	C3	H12	111.096	C2	C3	H13	111.096
C3	C2	H10	109.647	C3	C2	H11	109.647
C4	C1	H8	109.138	C4	C1	H9	109.138
C4	C6	N5	179.072	C6	C4	H14	108.094
C6	C4	H15	108.094	H7	C3	H12	107.785
H7	C3	H13	107.785	H8	C1	H9	106.539
H10	C2	H11	106.200	H12	C3	H13	107.669
H14	C4	H15	106.898

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.573
2	C	0.840
3	C	0.666
4	C	0.975
5	N	-0.261
6	C	-0.192
7	H	-0.180
8	H	-0.428
9	H	-0.428
10	H	-0.369
11	H	-0.369
12	H	-0.177
13	H	-0.177
14	H	-0.236
15	H	-0.236

	x	y	z	Total
	3.929	1.994	0.000	4.406
CHELPG
AIM
ESP

	x	y	z
x	11.098	1.914	0.000
y	1.914	10.629	0.000
z	0.000	0.000	8.066

<r²>	256.981
(<r²>)^1/2	16.031

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)