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	hartrees
Energy at 0K	-249.395041
Energy at 298.15K	-249.401763
HF Energy	-249.395041
Nuclear repulsion energy	196.087309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3075	2.81
2	A'	3100	3052	7.63
3	A'	3059	3013	27.27
4	A'	2986	2940	20.93
5	A'	2951	2906	18.17
6	A'	2245	2211	28.02
7	A'	1646	1620	29.56
8	A'	1480	1457	4.65
9	A'	1430	1408	16.60
10	A'	1391	1370	3.95
11	A'	1352	1332	7.40
12	A'	1310	1290	2.19
13	A'	1271	1251	1.19
14	A'	1089	1073	1.87
15	A'	1049	1033	6.62
16	A'	972	957	0.91
17	A'	877	864	5.10
18	A'	569	560	0.62
19	A'	501	494	0.01
20	A'	257	253	1.18
21	A'	141	139	4.12
22	A"	3050	3004	27.32
23	A"	2967	2922	8.78
24	A"	1476	1453	7.48
25	A"	1263	1244	0.27
26	A"	1079	1062	1.47
27	A"	969	954	30.98
28	A"	831	818	6.69
29	A"	719	708	0.41
30	A"	473	466	4.44
31	A"	273	268	0.01
32	A"	173	170	0.06
33	A"	118	117	3.68

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	2.806	0.000
C2	-0.808	1.835	0.000
H3	1.074	0.830	0.000
C4	0.000	0.664	0.000
H5	-1.604	-0.678	0.000
C6	-0.520	-0.575	0.000
H7	-0.065	-2.442	0.869
H8	-0.065	-2.442	-0.869
C9	0.261	-1.851	0.000
H10	2.253	-2.701	0.000
H11	2.133	-1.176	-0.886
H12	2.133	-1.176	0.886
C13	1.781	-1.715	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1633	3.2041	2.5855	3.4866	3.5063	5.4962	5.4962	4.9608	6.6353	5.4289	5.4289	5.5557
C2	1.1633		2.1332	1.4223	2.6355	2.4273	4.4270	4.4270	3.8380	5.4721	4.3015	4.3015	4.3935
H3	3.2041	2.1332		1.0866	3.0733	2.1251	3.5721	3.5721	2.8023	3.7231	2.4360	2.4360	2.6414
C4	2.5855	1.4223	1.0866		2.0914	1.3442	3.2263	3.2263	2.5291	4.0498	2.9536	2.9536	2.9718
H5	3.4866	2.6355	3.0733	2.0914		1.0890	2.4976	2.4976	2.2034	4.3552	3.8731	3.8731	3.5405
C6	3.5063	2.4273	2.1251	1.3442	1.0890		2.1088	2.1088	1.4958	3.4937	2.8609	2.8609	2.5676
H7	5.4962	4.4270	3.5721	3.2263	2.4976	2.1088		1.7390	1.1003	2.4886	3.0846	2.5364	2.1663
H8	5.4962	4.4270	3.5721	3.2263	2.4976	2.1088	1.7390		1.1003	2.4886	2.5364	3.0846	2.1663
C9	4.9608	3.8380	2.8023	2.5291	2.2034	1.4958	1.1003	1.1003		2.1656	2.1787	2.1787	1.5267
H10	6.6353	5.4721	3.7231	4.0498	4.3552	3.4937	2.4886	2.4886	2.1656		1.7677	1.7677	1.0935
H11	5.4289	4.3015	2.4360	2.9536	3.8731	2.8609	3.0846	2.5364	2.1787	1.7677		1.7721	1.0948
H12	5.4289	4.3015	2.4360	2.9536	3.8731	2.8609	2.5364	3.0846	2.1787	1.7677	1.7721		1.0948
C13	5.5557	4.3935	2.6414	2.9718	3.5405	2.5676	2.1663	2.1663	1.5267	1.0935	1.0948	1.0948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.814	C2	C4	H3	115.832
C2	C4	C6	122.628	H3	C4	C6	121.540
C4	C6	H5	118.140	C4	C6	C9	125.794
H5	C6	C9	116.065	C6	C9	H7	107.667
C6	C9	H8	107.667	C6	C9	C13	116.315
H7	C9	H8	104.410	H7	C9	C13	110.042
H8	C9	C13	110.042	C9	C13	H10	110.388
C9	C13	H11	111.362	C9	C13	H12	111.362
H10	C13	H11	107.761	H10	C13	H12	107.761
H11	C13	H12	108.055

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	N	-0.789
2	C	0.709
3	H	0.101
4	C	0.182
5	H	0.020
6	C	-0.509
7	H	0.126
8	H	0.126
9	C	0.101
10	H	0.018
11	H	0.164
12	H	0.164
13	C	-0.415

	x	y	z	Total
	2.203	-4.546	0.000	5.051
CHELPG
AIM
ESP

	x	y	z
x	9.849	-2.145	0.000
y	-2.145	14.703	0.000
z	0.000	0.000	7.333

<r²>	227.327
(<r²>)^1/2	15.077

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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