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	hartrees
Energy at 0K	-249.115720
Energy at 298.15K	-249.125557
Nuclear repulsion energy	212.172554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	2923	52.62
2	A'	3192	2900	15.78
3	A'	3168	2879	24.62
4	A'	3154	2865	20.66
5	A'	3142	2855	33.54
6	A'	2582	2346	23.82
7	A'	1630	1481	7.95
8	A'	1617	1469	0.25
9	A'	1609	1462	1.40
10	A'	1598	1452	3.11
11	A'	1542	1401	0.70
12	A'	1537	1396	2.35
13	A'	1480	1345	1.88
14	A'	1388	1261	4.20
15	A'	1213	1102	2.76
16	A'	1123	1020	0.10
17	A'	1078	979	0.23
18	A'	992	901	1.38
19	A'	950	863	5.11
20	A'	595	541	0.84
21	A'	407	370	1.02
22	A'	307	279	2.21
23	A'	137	124	7.47
24	A"	3235	2940	38.38
25	A"	3214	2920	66.71
26	A"	3198	2906	1.06
27	A"	3162	2873	8.20
28	A"	1615	1468	6.85
29	A"	1441	1309	0.09
30	A"	1422	1292	0.36
31	A"	1344	1222	0.00
32	A"	1237	1124	0.03
33	A"	1005	913	0.37
34	A"	851	773	0.00
35	A"	784	712	2.91
36	A"	433	393	1.83
37	A"	262	238	0.18
38	A"	123	112	0.20
39	A"	96	87	4.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.404	0.000
C2	1.423	0.954	0.000
C3	1.463	2.479	0.000
C4	-0.022	-1.129	0.000
N5	-2.441	-2.071	0.000
C6	-1.389	-1.668	0.000
H7	2.484	2.841	0.000
H8	-0.537	0.765	0.870
H9	-0.537	0.765	-0.870
H10	1.954	0.579	0.870
H11	1.954	0.579	-0.870
H12	0.968	2.883	-0.876
H13	0.968	2.883	0.876
H14	0.487	-1.519	-0.873
H15	0.487	-1.519	0.873

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5259	2.5394	1.5325	3.4759	2.4941	3.4805	1.0846	1.0846	2.1465	2.1465	2.8025	2.8025	2.1670	2.1670
C2	1.5259		1.5253	2.5350	4.9074	3.8448	2.1650	2.1526	2.1526	1.0866	1.0866	2.1670	2.1670	2.7849	2.7849
C3	2.5394	1.5253		3.9014	5.9955	5.0332	1.0834	2.7738	2.7738	2.1471	2.1471	1.0846	1.0846	4.2072	4.2072
C4	1.5325	2.5350	3.9014		2.5962	1.4694	4.6948	2.1471	2.1471	2.7527	2.7527	4.2242	4.2242	1.0829	1.0829
N5	3.4759	4.9074	5.9955	2.5962		1.1268	6.9562	3.5255	3.5255	5.2054	5.2054	6.0774	6.0774	3.1046	3.1046
C6	2.4941	3.8448	5.0332	1.4694	1.1268		5.9443	2.7214	2.7214	4.1208	4.1208	5.1999	5.1999	2.0739	2.0739
H7	3.4805	2.1650	1.0834	4.6948	6.9562	5.9443		3.7674	3.7674	2.4815	2.4815	1.7516	1.7516	4.8749	4.8749
H8	1.0846	2.1526	2.7738	2.1471	3.5255	2.7214	3.7674		1.7405	2.4981	3.0446	3.1305	2.5981	3.0504	2.5036
H9	1.0846	2.1526	2.7738	2.1471	3.5255	2.7214	3.7674	1.7405		3.0446	2.4981	2.5981	3.1305	2.5036	3.0504
H10	2.1465	1.0866	2.1471	2.7527	5.2054	4.1208	2.4815	2.4981	3.0446		1.7404	3.0552	2.5070	3.0969	2.5601
H11	2.1465	1.0866	2.1471	2.7527	5.2054	4.1208	2.4815	3.0446	2.4981	1.7404		2.5070	3.0552	2.5601	3.0969
H12	2.8025	2.1670	1.0846	4.2242	6.0774	5.1999	1.7516	3.1305	2.5981	3.0552	2.5070		1.7523	4.4288	4.7615
H13	2.8025	2.1670	1.0846	4.2242	6.0774	5.1999	1.7516	2.5981	3.1305	2.5070	3.0552	1.7523		4.7615	4.4288
H14	2.1670	2.7849	4.2072	1.0829	3.1046	2.0739	4.8749	3.0504	2.5036	3.0969	2.5601	4.4288	4.7615		1.7450
H15	2.1670	2.7849	4.2072	1.0829	3.1046	2.0739	4.8749	2.5036	3.0504	2.5601	3.0969	4.7615	4.4288	1.7450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.663	C1	C2	H10	109.348
C1	C2	H11	109.348	C1	C4	C6	112.357
C1	C4	H14	110.729	C1	C4	H15	110.729
C2	C1	C4	111.965	C2	C1	H8	109.947
C2	C1	H9	109.947	C2	C3	H7	111.047
C2	C3	H12	111.139	C2	C3	H13	111.139
C3	C2	H10	109.434	C3	C2	H11	109.434
C4	C1	H8	109.059	C4	C1	H9	109.059
C4	C6	N5	179.396	C6	C4	H14	107.733
C6	C4	H15	107.733	H7	C3	H12	107.795
H7	C3	H13	107.795	H8	C1	H9	106.716
H10	C2	H11	106.420	H12	C3	H13	107.768
H14	C4	H15	107.360

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.514
2	C	-0.099
3	C	-0.469
4	C	0.034
5	N	-1.161
6	C	0.938
7	H	0.122
8	H	0.153
9	H	0.153
10	H	0.124
11	H	0.124
12	H	0.132
13	H	0.132
14	H	0.165
15	H	0.165

	x	y	z	Total
	4.105	2.021	0.000	4.575
CHELPG
AIM
ESP

	x	y	z
x	10.112	1.654	0.000
y	1.654	9.694	0.000
z	0.000	0.000	7.546

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)