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	hartrees
Energy at 0K	-247.890272
Energy at 298.15K
Nuclear repulsion energy	195.337021

Atom	x (Å)	y (Å)	z (Å)
H1	3.667	0.198	-0.078
H2	2.951	-1.203	-0.815
H3	2.813	-0.983	0.918
C4	2.808	-0.459	-0.038
H5	1.545	1.013	-1.064
C6	1.531	0.289	-0.263
H7	0.374	-0.634	1.199
C8	0.406	0.080	0.387
C9	-0.868	0.811	0.125
N10	-2.939	-0.733	-0.188
C11	-2.029	-0.083	-0.056
H12	-0.771	1.451	-0.737
H13	-1.089	1.460	0.966

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7375	1.7653	1.0825	2.4783	2.1462	3.6284	3.2967	4.5809	6.6728	5.7028	4.6587	5.0307
H2	1.7375		1.7520	1.0845	2.6366	2.1319	3.3187	3.0932	4.4184	5.9420	5.1598	4.5719	5.1561
H3	1.7653	1.7520		1.0900	3.0860	2.1583	2.4797	2.6852	4.1715	5.8635	5.0206	4.6382	4.6049
C4	1.0825	1.0845	1.0900		2.1952	1.4975	2.7356	2.4990	3.8931	5.7561	4.8516	4.1172	4.4593
H5	2.4783	2.6366	3.0860	2.1952		1.0798	3.0337	2.0672	2.6971	4.8911	3.8711	2.3794	3.3550
C6	2.1462	2.1319	2.1583	1.4975	1.0798		2.0802	1.3164	2.4856	4.5862	3.5849	2.6220	3.1223
H7	3.6284	3.3187	2.4797	2.7356	3.0337	2.0802		1.0819	2.1878	3.5936	2.7667	3.0672	2.5663
C8	3.2967	3.0932	2.6852	2.4990	2.0672	1.3164	1.0819		1.4917	3.4901	2.4797	2.1277	2.1154
C9	4.5809	4.4184	4.1715	3.8931	2.6971	2.4856	2.1878	1.4917		2.6026	1.4764	1.0776	1.0849
N10	6.6728	5.9420	5.8635	5.7561	4.8911	4.5862	3.5936	3.4901	2.6026		1.1266	3.1259	3.0926
C11	5.7028	5.1598	5.0206	4.8516	3.8711	3.5849	2.7667	2.4797	1.4764	1.1266		2.0968	2.0757
H12	4.6587	4.5719	4.6382	4.1172	2.3794	2.6220	3.0672	2.1277	1.0776	3.1259	2.0968		1.7319
H13	5.0307	5.1561	4.6049	4.4593	3.3550	3.1223	2.5663	2.1154	1.0849	3.0926	2.0757	1.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.606	H1	C4	H3	108.690
H1	C4	C6	111.574	H2	C4	H3	107.349
H2	C4	C6	110.293	H3	C4	C6	112.088
C4	C6	H5	115.854	C4	C6	C8	125.146
H5	C6	C8	118.911	C6	C8	H7	119.998
C6	C8	C9	124.429	H7	C8	C9	115.528
C8	C9	C11	113.326	C8	C9	H12	110.783
C8	C9	H13	109.358	C9	C11	N10	177.894
C11	C9	H12	109.375	C11	C9	H13	107.284
H12	C9	H13	106.426

Number	Element	Mulliken	CHELPG	ESP
1	H	0.220	0.022	0.103
2	H	0.230	0.030	0.113
3	H	0.219	0.027	0.099
4	C	-0.635	-0.002	-0.309
5	H	0.210	0.137	0.146
6	C	-0.190	-0.139	-0.063
7	H	0.226	0.164	0.190
8	C	-0.201	-0.278	-0.247
9	C	-0.466	0.171	-0.189
10	N	-0.338	-0.500	-0.509
11	C	0.180	0.325	0.418
12	H	0.270	0.021	0.123
13	H	0.275	0.022	0.127

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: HF/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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	x	y	z	Total
	3.831	2.229	0.371	4.448
CHELPG
AIM
ESP	3.849	2.246	0.369	4.471

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	236.449
(<r²>)^1/2	15.377

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)