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	hartrees
Energy at 0K	-250.579157
Energy at 298.15K	-250.588612
Nuclear repulsion energy	211.590928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3009	25.94
2	A'	3066	2937	31.77
3	A'	3056	2927	4.29
4	A'	3053	2924	17.69
5	A'	3038	2909	17.85
6	A'	2383	2282	13.40
7	A'	1504	1440	5.79
8	A'	1490	1427	0.85
9	A'	1480	1417	0.87
10	A'	1459	1397	2.64
11	A'	1404	1345	2.05
12	A'	1395	1336	0.45
13	A'	1347	1290	2.93
14	A'	1264	1210	2.73
15	A'	1125	1078	3.23
16	A'	1082	1036	0.26
17	A'	1039	996	0.77
18	A'	950	910	0.38
19	A'	909	871	2.21
20	A'	548	525	0.65
21	A'	379	363	0.81
22	A'	276	265	1.47
23	A'	123	118	5.55
24	A"	3134	3001	45.49
25	A"	3120	2988	12.71
26	A"	3098	2967	1.52
27	A"	3074	2944	6.76
28	A"	1493	1429	6.89
29	A"	1324	1268	0.11
30	A"	1305	1250	0.62
31	A"	1233	1181	0.07
32	A"	1129	1081	0.00
33	A"	924	885	0.99
34	A"	784	751	0.01
35	A"	729	698	4.71
36	A"	404	386	0.66
37	A"	243	233	0.09
38	A"	116	111	0.55
39	A"	88	84	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.407	0.000
C2	1.420	0.956	0.000
C3	1.457	2.477	0.000
C4	-0.021	-1.124	0.000
N5	-2.449	-2.083	0.000
C6	-1.372	-1.668	0.000
H7	2.484	2.849	0.000
H8	-0.543	0.773	0.876
H9	-0.543	0.773	-0.876
H10	1.956	0.573	0.876
H11	1.956	0.573	-0.876
H12	0.955	2.883	-0.882
H13	0.955	2.883	0.882
H14	0.506	-1.511	-0.877
H15	0.506	-1.511	0.877

	C1	C2	C3	C4	N5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5228	2.5317	1.5316	3.4922	2.4875	3.4833	1.0940	1.0940	2.1497	2.1497	2.7965	2.7965	2.1692	2.1692
C2	1.5228		1.5215	2.5312	4.9198	3.8316	2.1713	2.1581	2.1581	1.0959	1.0959	2.1696	2.1696	2.7736	2.7736
C3	2.5317	1.5215		3.8933	6.0042	5.0186	1.0917	2.7703	2.7703	2.1546	2.1546	1.0931	1.0931	4.1930	4.1930
C4	1.5316	2.5312	3.8933		2.6096	1.4555	4.6973	2.1541	2.1541	2.7493	2.7493	4.2179	4.2179	1.0945	1.0945
N5	3.4922	4.9198	6.0042	2.6096		1.1543	6.9752	3.5431	3.5431	5.2176	5.2176	6.0846	6.0846	3.1350	3.1350
C6	2.4875	3.8316	5.0186	1.4555	1.1543		5.9388	2.7227	2.7227	4.1065	4.1065	5.1869	5.1869	2.0785	2.0785
H7	3.4833	2.1713	1.0917	4.6973	6.9752	5.9388		3.7738	3.7738	2.4954	2.4954	1.7651	1.7651	4.8675	4.8675
H8	1.0940	2.1581	2.7703	2.1541	3.5431	2.7227	3.7738		1.7524	2.5075	3.0590	3.1286	2.5879	3.0650	2.5137
H9	1.0940	2.1581	2.7703	2.1541	3.5431	2.7227	3.7738	1.7524		3.0590	2.5075	2.5879	3.1286	2.5137	3.0650
H10	2.1497	1.0959	2.1546	2.7493	5.2176	4.1065	2.4954	2.5075	3.0590		1.7517	3.0706	2.5177	3.0854	2.5388
H11	2.1497	1.0959	2.1546	2.7493	5.2176	4.1065	2.4954	3.0590	2.5075	1.7517		2.5177	3.0706	2.5388	3.0854
H12	2.7965	2.1696	1.0931	4.2179	6.0846	5.1869	1.7651	3.1286	2.5879	3.0706	2.5177		1.7639	4.4170	4.7545
H13	2.7965	2.1696	1.0931	4.2179	6.0846	5.1869	1.7651	2.5879	3.1286	2.5177	3.0706	1.7639		4.7545	4.4170
H14	2.1692	2.7736	4.1930	1.0945	3.1350	2.0785	4.8675	3.0650	2.5137	3.0854	2.5388	4.4170	4.7545		1.7550
H15	2.1692	2.7736	4.1930	1.0945	3.1350	2.0785	4.8675	2.5137	3.0650	2.5388	3.0854	4.7545	4.4170	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.529	C1	C2	H10	109.267
C1	C2	H11	109.267	C1	C4	C6	112.741
C1	C4	H14	110.276	C1	C4	H15	110.276
C2	C1	C4	111.936	C2	C1	H8	110.036
C2	C1	H9	110.036	C2	C3	H7	111.317
C2	C3	H12	111.100	C2	C3	H13	111.100
C3	C2	H10	109.734	C3	C2	H11	109.734
C4	C1	H8	109.121	C4	C1	H9	109.121
C4	C6	N5	179.108	C6	C4	H14	108.368
C6	C4	H15	108.368	H7	C3	H12	107.788
H7	C3	H13	107.788	H8	C1	H9	106.431
H10	C2	H11	106.102	H12	C3	H13	107.576
H14	C4	H15	106.596

All results from a given calculation for C₅H₉N (Pentanenitrile)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.198
2	C	-0.204
3	C	-0.408
4	C	-0.365
5	N	-0.321
6	C	0.276
7	H	0.130
8	H	0.134
9	H	0.134
10	H	0.115
11	H	0.115
12	H	0.131
13	H	0.131
14	H	0.164
15	H	0.164

	x	y	z	Total
	3.724	1.887	0.000	4.174
CHELPG
AIM
ESP

	x	y	z
x	9.715	1.817	0.000
y	1.817	9.049	0.000
z	0.000	0.000	6.933

<r²>	256.065
(<r²>)^1/2	16.002

All results from a given calculation for C5H9N (Pentanenitrile)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₉N (Pentanenitrile)