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	hartrees
Energy at 0K	-42.815996
Energy at 298.15K	-42.825279
HF Energy	-42.240903
Nuclear repulsion energy	113.545507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	2998	50.49
2	A'	2996	2924	32.12
3	A'	2980	2909	28.82
4	A'	2965	2894	13.92
5	A'	2960	2889	52.27
6	A'	2013	1965	1.78
7	A'	1538	1501	9.76
8	A'	1523	1486	1.81
9	A'	1512	1476	1.03
10	A'	1508	1472	2.13
11	A'	1450	1415	3.99
12	A'	1415	1382	0.38
13	A'	1386	1353	2.64
14	A'	1302	1271	0.62
15	A'	1129	1102	3.30
16	A'	1074	1049	0.04
17	A'	1016	992	0.88
18	A'	913	891	0.21
19	A'	882	861	3.75
20	A'	498	486	2.98
21	A'	374	365	0.47
22	A'	261	255	0.25
23	A'	116	113	4.82
24	A"	3072	2998	114.90
25	A"	3064	2991	1.94
26	A"	3042	2969	6.55
27	A"	3015	2943	6.76
28	A"	1527	1490	7.86
29	A"	1324	1292	0.17
30	A"	1317	1286	0.57
31	A"	1261	1231	0.03
32	A"	1156	1129	0.33
33	A"	944	921	0.22
34	A"	801	782	0.14
35	A"	715	698	2.39
36	A"	328	320	0.05
37	A"	227	221	0.09
38	A"	101	99	0.01
39	A"	81	79	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.354	0.000
C2	1.520	0.714	0.000
C3	1.767	2.257	0.000
C4	-0.234	-1.199	0.000
N5	-2.882	-1.807	0.000
C6	-1.694	-1.552	0.000
H7	2.845	2.487	0.000
H8	-0.486	0.790	0.892
H9	-0.486	0.790	-0.892
H10	1.996	0.263	0.892
H11	1.996	0.263	-0.892
H12	1.316	2.721	-0.894
H13	1.316	2.721	0.894
H14	0.236	-1.647	-0.892
H15	0.236	-1.647	0.892

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5626	2.5968	1.5698	3.6020	2.5494	3.5562	1.1054	1.1054	2.1880	2.1880	2.8524	2.8524	2.2038	2.2038
C2	1.5626		1.5627	2.5952	5.0730	3.9323	2.2134	2.1969	2.1969	1.1070	1.1070	2.2072	2.2072	2.8321	2.8321
C3	2.5968	1.5627		3.9929	6.1746	5.1459	1.1029	2.8321	2.8321	2.1969	2.1969	1.1041	1.1041	4.2875	4.2875
C4	1.5698	2.5952	3.9929		2.7169	1.5018	4.8025	2.1940	2.1940	2.8111	2.8111	4.3088	4.3088	1.1040	1.1040
N5	3.6020	5.0730	6.1746	2.7169		1.2153	7.1582	3.6446	3.6446	5.3731	5.3731	6.2391	6.2391	3.2471	3.2471
C6	2.5494	3.9323	5.1459	1.5018	1.2153		6.0756	2.7819	2.7819	4.2070	4.2070	5.3023	5.3023	2.1284	2.1284
H7	3.5562	2.2134	1.1029	4.8025	7.1582	6.0756		3.8433	3.8433	2.5427	2.5427	1.7875	1.7875	4.9695	4.9695
H8	1.1054	2.1969	2.8321	2.1940	3.6446	2.7819	3.8433		1.7837	2.5371	3.1015	3.1883	2.6409	3.1059	2.5423
H9	1.1054	2.1969	2.8321	2.1940	3.6446	2.7819	3.8433	1.7837		3.1015	2.5371	2.6409	3.1883	2.5423	3.1059
H10	2.1880	1.1070	2.1969	2.8111	5.3731	4.2070	2.5427	2.5371	3.1015		1.7842	3.1145	2.5511	3.1508	2.5969
H11	2.1880	1.1070	2.1969	2.8111	5.3731	4.2070	2.5427	3.1015	2.5371	1.7842		2.5511	3.1145	2.5969	3.1508
H12	2.8524	2.2072	1.1041	4.3088	6.2391	5.3023	1.7875	3.1883	2.6409	3.1145	2.5511		1.7889	4.5001	4.8418
H13	2.8524	2.2072	1.1041	4.3088	6.2391	5.3023	1.7875	2.6409	3.1883	2.5511	3.1145	1.7889		4.8418	4.5001
H14	2.2038	2.8321	4.2875	1.1040	3.2471	2.1284	4.9695	3.1059	2.5423	3.1508	2.5969	4.5001	4.8418		1.7846
H15	2.2038	2.8321	4.2875	1.1040	3.2471	2.1284	4.9695	2.5423	3.1059	2.5969	3.1508	4.8418	4.5001	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.388	C1	C2	H10	108.897
C1	C2	H11	108.897	C1	C4	C6	112.172
C1	C4	H14	109.793	C1	C4	H15	109.793
C2	C1	C4	111.893	C2	C1	H8	109.674
C2	C1	H9	109.674	C2	C3	H7	111.096
C2	C3	H12	110.542	C2	C3	H13	110.542
C3	C2	H10	109.571	C3	C2	H11	109.571
C4	C1	H8	108.961	C4	C1	H9	108.961
C4	C6	N5	178.536	C6	C4	H14	108.563
C6	C4	H15	108.563	H7	C3	H12	108.173
H7	C3	H13	108.173	H8	C1	H9	107.574
H10	C2	H11	107.387	H12	C3	H13	108.215
H14	C4	H15	107.846

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/CEP-121G

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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All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)