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	hartrees
Energy at 0K	-249.301378
Energy at 298.15K	-249.308065
HF Energy	-249.301378
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3077	4.41
2	A'	3114	3053	11.37
3	A'	3079	3019	30.10
4	A'	2999	2940	21.69
5	A'	2959	2901	22.51
6	A'	2261	2217	21.97
7	A'	1663	1631	27.74
8	A'	1511	1482	4.79
9	A'	1463	1434	11.11
10	A'	1416	1389	4.12
11	A'	1368	1341	11.50
12	A'	1321	1295	0.93
13	A'	1285	1260	1.97
14	A'	1099	1078	1.79
15	A'	1058	1038	5.61
16	A'	981	962	1.28
17	A'	885	868	3.98
18	A'	568	557	0.55
19	A'	499	489	0.05
20	A'	259	254	1.09
21	A'	143	140	3.92
22	A"	3071	3011	32.92
23	A"	2981	2923	14.93
24	A"	1506	1476	6.88
25	A"	1276	1251	0.11
26	A"	1088	1067	0.91
27	A"	971	952	26.77
28	A"	826	809	8.00
29	A"	722	708	0.22
30	A"	478	469	6.01
31	A"	282	277	0.00
32	A"	173	169	0.02
33	A"	115	112	3.73

Atom	x (Å)	y (Å)	z (Å)
N1	-1.474	2.810	0.000
C2	-0.817	1.837	0.000
H3	1.078	0.834	0.000
C4	0.000	0.666	0.000
H5	-1.607	-0.689	0.000
C6	-0.519	-0.582	0.000
H7	-0.049	-2.455	0.874
H8	-0.049	-2.455	-0.874
C9	0.271	-1.860	0.000
H10	2.278	-2.696	0.000
H11	2.142	-1.164	-0.890
H12	2.142	-1.164	0.890
C13	1.795	-1.709	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1743	3.2275	2.6018	3.5021	3.5238	5.5244	5.5244	4.9852	6.6625	5.4464	5.4464	5.5775
C2	1.1743		2.1441	1.4275	2.6465	2.4366	4.4467	4.4467	3.8530	5.4882	4.3076	4.3076	4.4040
H3	3.2275	2.1441		1.0910	3.0874	2.1344	3.5850	3.5850	2.8118	3.7279	2.4327	2.4327	2.6420
C4	2.6018	1.4275	1.0910		2.1026	1.3516	3.2417	3.2417	2.5402	4.0607	2.9549	2.9549	2.9772
H5	3.5021	2.6465	3.0874	2.1026		1.0935	2.5123	2.5123	2.2134	4.3728	3.8831	3.8831	3.5523
C6	3.5238	2.4366	2.1344	1.3516	1.0935		2.1202	2.1202	1.5025	3.5060	2.8662	2.8662	2.5745
H7	5.5244	4.4467	3.5850	3.2417	2.5123	2.1202		1.7486	1.1052	2.4972	3.0953	2.5431	2.1733
H8	5.5244	4.4467	3.5850	3.2417	2.5123	2.1202	1.7486		1.1052	2.4972	2.5431	3.0953	2.1733
C9	4.9852	3.8530	2.8118	2.5402	2.2134	1.5025	1.1052	1.1052		2.1738	2.1856	2.1856	1.5317
H10	6.6625	5.4882	3.7279	4.0607	4.3728	3.5060	2.4972	2.4972	2.1738		1.7765	1.7765	1.0984
H11	5.4464	4.3076	2.4327	2.9549	3.8831	2.8662	3.0953	2.5431	2.1856	1.7765		1.7805	1.0997
H12	5.4464	4.3076	2.4327	2.9549	3.8831	2.8662	2.5431	3.0953	2.1856	1.7765	1.7805		1.0997
C13	5.5775	4.4040	2.6420	2.9772	3.5523	2.5745	2.1733	2.1733	1.5317	1.0984	1.0997	1.0997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.261	C2	C4	H3	116.035
C2	C4	C6	122.254	H3	C4	C6	121.711
C4	C6	H5	118.137	C4	C6	C9	125.799
H5	C6	C9	116.064	C6	C9	H7	107.749
C6	C9	H8	107.749	C6	C9	C13	116.320
H7	C9	H8	104.583	H7	C9	C13	109.885
H8	C9	C13	109.885	C9	C13	H10	110.478
C9	C13	H11	111.332	C9	C13	H12	111.332
H10	C13	H11	107.720	H10	C13	H12	107.720
H11	C13	H12	108.105

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)

using model chemistry: B97D3/6-31G*

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	N	-0.476
2	C	0.315
3	H	0.182
4	C	-0.160
5	H	0.164
6	C	-0.073
7	H	0.171
8	H	0.171
9	C	-0.314
10	H	0.162
11	H	0.163
12	H	0.163
13	C	-0.469

	x	y	z	Total
	2.119	-4.316	0.000	4.808
CHELPG
AIM
ESP

	x	y	z
x	8.042	-2.065	0.000
y	-2.065	12.983	0.000
z	0.000	0.000	5.123

<r²>	228.225
(<r²>)^1/2	15.107

All results from a given calculation for C5H7N ((E)-2-Pentenenitrile)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)