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	hartrees
Energy at 0K	-250.591199
Energy at 298.15K	-250.600443
Nuclear repulsion energy	208.641637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3025	3020	35.68
2	A'	2970	2964	42.86
3	A'	2957	2952	2.46
4	A'	2954	2948	23.32
5	A'	2940	2935	21.94
6	A'	2238	2234	13.25
7	A'	1450	1448	6.78
8	A'	1435	1433	0.21
9	A'	1428	1425	1.30
10	A'	1409	1406	2.86
11	A'	1355	1352	1.91
12	A'	1335	1333	0.20
13	A'	1297	1295	2.83
14	A'	1222	1220	2.72
15	A'	1080	1078	2.76
16	A'	1023	1021	0.10
17	A'	979	977	1.18
18	A'	906	905	0.16
19	A'	871	869	1.80
20	A'	518	517	1.13
21	A'	371	370	0.69
22	A'	271	271	0.77
23	A'	123	123	5.77
24	A"	3020	3014	77.25
25	A"	3011	3005	2.32
26	A"	2988	2983	0.26
27	A"	2966	2960	8.45
28	A"	1436	1433	6.63
29	A"	1281	1278	0.15
30	A"	1264	1261	0.45
31	A"	1192	1190	0.01
32	A"	1093	1091	0.06
33	A"	899	898	0.33
34	A"	765	764	0.05
35	A"	707	705	3.23
36	A"	361	361	0.24
37	A"	227	227	0.10
38	A"	105	105	0.38
39	A"	78	78	3.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.415	0.000
C2	1.440	0.970	0.000
C3	1.488	2.512	0.000
C4	-0.027	-1.140	0.000
N5	-2.489	-2.112	0.000
C6	-1.393	-1.692	0.000
H7	2.531	2.876	0.000
H8	-0.548	0.784	0.887
H9	-0.548	0.784	-0.887
H10	1.981	0.583	0.887
H11	1.981	0.583	-0.887
H12	0.984	2.927	-0.894
H13	0.984	2.927	0.894
H14	0.505	-1.531	-0.889
H15	0.505	-1.531	0.889

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5432	2.5710	1.5551	3.5466	2.5255	3.5305	1.1063	1.1063	2.1774	2.1774	2.8424	2.8424	2.1977	2.1977
C2	1.5432		1.5427	2.5698	4.9931	3.8870	2.1966	2.1849	2.1849	1.1087	1.1087	2.1994	2.1994	2.8135	2.8135
C3	2.5710	1.5427		3.9535	6.0983	5.0958	1.1053	2.8136	2.8136	2.1793	2.1793	1.1065	1.1065	4.2540	4.2540
C4	1.5551	2.5698	3.9535		2.6464	1.4731	4.7618	2.1818	2.1818	2.7913	2.7913	4.2853	4.2853	1.1074	1.1074
N5	3.5466	4.9931	6.0983	2.6464		1.1734	7.0767	3.5972	3.5972	5.2946	5.2946	6.1849	6.1849	3.1766	3.1766
C6	2.5255	3.8870	5.0958	1.4731	1.1734		6.0220	2.7623	2.7623	4.1653	4.1653	5.2711	5.2711	2.1023	2.1023
H7	3.5305	2.1966	1.1053	4.7618	7.0767	6.0220		3.8269	3.8269	2.5191	2.5191	1.7869	1.7869	4.9310	4.9310
H8	1.1063	2.1849	2.8136	2.1818	3.5972	2.7623	3.8269		1.7749	2.5373	3.0961	3.1803	2.6347	3.1018	2.5427
H9	1.1063	2.1849	2.8136	2.1818	3.5972	2.7623	3.8269	1.7749		3.0961	2.5373	2.6347	3.1803	2.5427	3.1018
H10	2.1774	1.1087	2.1793	2.7913	5.2946	4.1653	2.5191	2.5373	3.0961		1.7737	3.1076	2.5469	3.1309	2.5784
H11	2.1774	1.1087	2.1793	2.7913	5.2946	4.1653	2.5191	3.0961	2.5373	1.7737		2.5469	3.1076	2.5784	3.1309
H12	2.8424	2.1994	1.1065	4.2853	6.1849	5.2711	1.7869	3.1803	2.6347	3.1076	2.5469		1.7876	4.4833	4.8248
H13	2.8424	2.1994	1.1065	4.2853	6.1849	5.2711	1.7869	2.6347	3.1803	2.5469	3.1076	1.7876		4.8248	4.4833
H14	2.1977	2.8135	4.2540	1.1074	3.1766	2.1023	4.9310	3.1018	2.5427	3.1309	2.5784	4.4833	4.8248		1.7781
H15	2.1977	2.8135	4.2540	1.1074	3.1766	2.1023	4.9310	2.5427	3.1018	2.5784	3.1309	4.8248	4.4833	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.846	C1	C2	H10	109.295
C1	C2	H11	109.295	C1	C4	C6	112.994
C1	C4	H14	110.133	C1	C4	H15	110.133
C2	C1	C4	112.079	C2	C1	H8	110.008
C2	C1	H9	110.008	C2	C3	H7	111.026
C2	C3	H12	111.168	C2	C3	H13	111.168
C3	C2	H10	109.469	C3	C2	H11	109.469
C4	C1	H8	108.958	C4	C1	H9	108.958
C4	C6	N5	178.996	C6	C4	H14	108.279
C6	C4	H15	108.279	H7	C3	H12	107.782
H7	C3	H13	107.782	H8	C1	H9	106.672
H10	C2	H11	106.251	H12	C3	H13	107.755
H14	C4	H15	106.807

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: BLYP/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	0.983
2	C	1.314
3	C	0.980
4	C	1.266
5	N	-0.189
6	C	-0.226
7	H	-0.339
8	H	-0.603
9	H	-0.603
10	H	-0.550
11	H	-0.550
12	H	-0.324
13	H	-0.324
14	H	-0.418
15	H	-0.418

	x	y	z	Total
	3.915	1.985	0.000	4.389
CHELPG
AIM
ESP

	x	y	z
x	11.885	2.140	0.000
y	2.140	11.404	0.000
z	0.000	0.000	8.526

<r²>	264.363
(<r²>)^1/2	16.259

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)