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	hartrees
Energy at 0K	-250.173303
Energy at 298.15K	-250.182778
HF Energy	-249.116916
Nuclear repulsion energy	211.481218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3011	22.55
2	A'	3086	2941	16.25
3	A'	3073	2929	15.08
4	A'	3067	2923	20.18
5	A'	3058	2914	11.57
6	A'	2194	2091	0.66
7	A'	1525	1453	8.17
8	A'	1512	1441	1.97
9	A'	1501	1431	0.62
10	A'	1485	1415	3.01
11	A'	1421	1354	2.80
12	A'	1402	1336	0.29
13	A'	1358	1294	2.12
14	A'	1279	1219	1.23
15	A'	1139	1086	3.03
16	A'	1091	1040	0.18
17	A'	1047	998	1.02
18	A'	947	902	0.21
19	A'	918	874	2.09
20	A'	529	504	0.51
21	A'	387	369	0.68
22	A'	274	261	0.96
23	A'	121	115	5.95
24	A"	3154	3006	35.91
25	A"	3143	2995	7.50
26	A"	3123	2976	6.17
27	A"	3100	2954	3.66
28	A"	1520	1448	7.73
29	A"	1344	1280	0.11
30	A"	1325	1263	0.42
31	A"	1250	1191	0.01
32	A"	1144	1090	0.09
33	A"	938	894	0.39
34	A"	795	757	0.06
35	A"	738	703	3.33
36	A"	366	349	0.45
37	A"	249	237	0.12
38	A"	118	113	0.19
39	A"	90	85	4.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.402	0.000
C2	1.415	0.963	0.000
C3	1.426	2.485	0.000
C4	0.004	-1.128	0.000
N5	-2.447	-2.083	0.000
C6	-1.347	-1.679	0.000
H7	2.443	2.874	0.000
H8	-0.543	0.760	0.877
H9	-0.543	0.760	-0.877
H10	1.950	0.588	0.877
H11	1.950	0.588	-0.877
H12	0.917	2.877	-0.881
H13	0.917	2.877	0.881
H14	0.530	-1.505	-0.879
H15	0.530	-1.505	0.879

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5216	2.5245	1.5300	3.4879	2.4792	3.4757	1.0917	1.0917	2.1462	2.1462	2.7820	2.7820	2.1657	2.1657
C2	1.5216		1.5229	2.5221	4.9184	3.8218	2.1708	2.1548	2.1548	1.0932	1.0932	2.1650	2.1650	2.7648	2.7648
C3	2.5245	1.5229		3.8831	5.9893	5.0033	1.0891	2.7610	2.7610	2.1545	2.1545	1.0900	1.0900	4.1832	4.1832
C4	1.5300	2.5221	3.8831		2.6305	1.4591	4.6870	2.1522	2.1522	2.7391	2.7391	4.2006	4.2006	1.0916	1.0916
N5	3.4879	4.9184	5.9893	2.6305		1.1719	6.9636	3.5322	3.5322	5.2194	5.2194	6.0573	6.0573	3.1575	3.1575
C6	2.4792	3.8218	5.0033	1.4591	1.1719		5.9245	2.7136	2.7136	4.0967	4.0967	5.1629	5.1629	2.0799	2.0799
H7	3.4757	2.1708	1.0891	4.6870	6.9636	5.9245		3.7627	3.7627	2.4972	2.4972	1.7624	1.7624	4.8591	4.8591
H8	1.0917	2.1548	2.7610	2.1522	3.5322	2.7136	3.7627		1.7534	2.4994	3.0530	3.1146	2.5713	3.0601	2.5063
H9	1.0917	2.1548	2.7610	2.1522	3.5322	2.7136	3.7627	1.7534		3.0530	2.4994	2.5713	3.1146	2.5063	3.0601
H10	2.1462	1.0932	2.1545	2.7391	5.2194	4.0967	2.4972	2.4994	3.0530		1.7531	3.0647	2.5107	3.0793	2.5298
H11	2.1462	1.0932	2.1545	2.7391	5.2194	4.0967	2.4972	3.0530	2.4994	1.7531		2.5107	3.0647	2.5298	3.0793
H12	2.7820	2.1650	1.0900	4.2006	6.0573	5.1629	1.7624	3.1146	2.5713	3.0647	2.5107		1.7619	4.3986	4.7376
H13	2.7820	2.1650	1.0900	4.2006	6.0573	5.1629	1.7624	2.5713	3.1146	2.5107	3.0647	1.7619		4.7376	4.3986
H14	2.1657	2.7648	4.1832	1.0916	3.1575	2.0799	4.8591	3.0601	2.5063	3.0793	2.5298	4.3986	4.7376		1.7581
H15	2.1657	2.7648	4.1832	1.0916	3.1575	2.0799	4.8591	2.5063	3.0601	2.5298	3.0793	4.7376	4.3986	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.032	C1	C2	H10	109.231
C1	C2	H11	109.231	C1	C4	C6	112.054
C1	C4	H14	110.279	C1	C4	H15	110.279
C2	C1	C4	111.472	C2	C1	H8	109.994
C2	C1	H9	109.994	C2	C3	H7	111.333
C2	C3	H12	110.817	C2	C3	H13	110.817
C3	C2	H10	109.792	C3	C2	H11	109.792
C4	C1	H8	109.210	C4	C1	H9	109.210
C4	C6	N5	177.975	C6	C4	H14	108.405
C6	C4	H15	108.405	H7	C3	H12	107.950
H7	C3	H13	107.950	H8	C1	H9	106.844
H10	C2	H11	106.610	H12	C3	H13	107.834
H14	C4	H15	107.271

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)