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	hartrees
Energy at 0K	-250.407023
Energy at 298.15K	-250.416361
Nuclear repulsion energy	210.051825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3011	36.39
2	A'	2978	2947	48.15
3	A'	2968	2937	18.34
4	A'	2965	2934	5.39
5	A'	2949	2918	21.68
6	A'	2275	2251	11.34
7	A'	1478	1462	11.32
8	A'	1463	1448	2.46
9	A'	1451	1436	0.66
10	A'	1433	1418	3.66
11	A'	1376	1362	4.96
12	A'	1357	1343	0.24
13	A'	1317	1304	2.47
14	A'	1242	1229	0.45
15	A'	1097	1085	4.94
16	A'	1049	1038	0.18
17	A'	1008	997	1.18
18	A'	927	918	0.05
19	A'	887	878	2.91
20	A'	534	529	1.10
21	A'	375	371	0.69
22	A'	274	271	0.76
23	A'	123	122	5.18
24	A"	3036	3004	69.80
25	A"	3022	2990	14.58
26	A"	2997	2966	0.44
27	A"	2976	2945	8.27
28	A"	1469	1454	10.67
29	A"	1306	1292	0.10
30	A"	1288	1274	0.79
31	A"	1211	1198	0.13
32	A"	1109	1097	0.01
33	A"	910	901	0.90
34	A"	772	764	0.06
35	A"	715	708	5.30
36	A"	384	380	0.08
37	A"	237	235	0.12
38	A"	112	111	0.41
39	A"	85	84	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.410	0.000
C2	1.428	0.965	0.000
C3	1.468	2.495	0.000
C4	-0.025	-1.133	0.000
N5	-2.466	-2.099	0.000
C6	-1.378	-1.681	0.000
H7	2.503	2.870	0.000
H8	-0.549	0.780	0.883
H9	-0.549	0.780	-0.883
H10	1.971	0.579	0.882
H11	1.971	0.579	-0.882
H12	0.965	2.909	-0.888
H13	0.965	2.909	0.888
H14	0.510	-1.523	-0.883
H15	0.510	-1.523	0.883

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5325	2.5503	1.5427	3.5181	2.5043	3.5097	1.1033	1.1033	2.1664	2.1664	2.8228	2.8228	2.1855	2.1855
C2	1.5325		1.5305	2.5519	4.9555	3.8572	2.1872	2.1734	2.1734	1.1053	1.1053	2.1873	2.1873	2.7952	2.7952
C3	2.5503	1.5305		3.9229	6.0487	5.0539	1.1007	2.7912	2.7912	2.1681	2.1681	1.1019	1.1019	4.2239	4.2239
C4	1.5427	2.5519	3.9229		2.6256	1.4599	4.7341	2.1705	2.1705	2.7739	2.7739	4.2552	4.2552	1.1041	1.1041
N5	3.5181	4.9555	6.0487	2.6256		1.1659	7.0276	3.5697	3.5697	5.2578	5.2578	6.1358	6.1358	3.1578	3.1578
C6	2.5043	3.8572	5.0539	1.4599	1.1659		5.9813	2.7429	2.7429	4.1359	4.1359	5.2300	5.2300	2.0905	2.0905
H7	3.5097	2.1872	1.1007	4.7341	7.0276	5.9813		3.8031	3.8031	2.5115	2.5115	1.7767	1.7767	4.9040	4.9040
H8	1.1033	2.1734	2.7912	2.1705	3.5697	2.7429	3.8031		1.7650	2.5284	3.0833	3.1564	2.6129	3.0893	2.5348
H9	1.1033	2.1734	2.7912	2.1705	3.5697	2.7429	3.8031	1.7650		3.0833	2.5284	2.6129	3.1564	2.5348	3.0893
H10	2.1664	1.1053	2.1681	2.7739	5.2578	4.1359	2.5115	2.5284	3.0833		1.7645	3.0945	2.5380	3.1099	2.5602
H11	2.1664	1.1053	2.1681	2.7739	5.2578	4.1359	2.5115	3.0833	2.5284	1.7645		2.5380	3.0945	2.5602	3.1099
H12	2.8228	2.1873	1.1019	4.2552	6.1358	5.2300	1.7767	3.1564	2.6129	3.0945	2.5380		1.7766	4.4556	4.7949
H13	2.8228	2.1873	1.1019	4.2552	6.1358	5.2300	1.7767	2.6129	3.1564	2.5380	3.0945	1.7766		4.7949	4.4556
H14	2.1855	2.7952	4.2239	1.1041	3.1578	2.0905	4.9040	3.0893	2.5348	3.1099	2.5602	4.4556	4.7949		1.7666
H15	2.1855	2.7952	4.2239	1.1041	3.1578	2.0905	4.9040	2.5348	3.0893	2.5602	3.1099	4.7949	4.4556	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.736	C1	C2	H10	109.357
C1	C2	H11	109.357	C1	C4	C6	113.005
C1	C4	H14	110.220	C1	C4	H15	110.220
C2	C1	C4	112.163	C2	C1	H8	110.023
C2	C1	H9	110.023	C2	C3	H7	111.415
C2	C3	H12	111.348	C2	C3	H13	111.348
C3	C2	H10	109.625	C3	C2	H11	109.625
C4	C1	H8	109.104	C4	C1	H9	109.104
C4	C6	N5	178.919	C6	C4	H14	108.443
C6	C4	H15	108.443	H7	C3	H12	107.541
H7	C3	H13	107.541	H8	C1	H9	106.241
H10	C2	H11	105.910	H12	C3	H13	107.439
H14	C4	H15	106.261

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: PBEPBE/6-311G*

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	-0.421
2	C	-0.426
3	C	-0.638
4	C	-0.486
5	N	-0.233
6	C	0.132
7	H	0.223
8	H	0.233
9	H	0.233
10	H	0.214
11	H	0.214
12	H	0.219
13	H	0.219
14	H	0.259
15	H	0.259

	x	y	z	Total
	3.704	1.865	0.000	4.147
CHELPG
AIM
ESP

	x	y	z
x	10.385	1.939	0.000
y	1.939	9.639	0.000
z	0.000	0.000	7.243

<r²>	260.158
(<r²>)^1/2	16.129

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)