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	hartrees
Energy at 0K	-248.064139
Energy at 298.15K	-248.070916
Nuclear repulsion energy	197.059046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3071	1.18
2	A'	3101	3065	2.44
3	A'	3080	3045	10.96
4	A'	2977	2944	11.80
5	A'	2951	2918	7.17
6	A'	2279	2254	33.76
7	A'	1678	1659	34.43
8	A'	1408	1392	7.61
9	A'	1364	1348	27.87
10	A'	1339	1324	9.93
11	A'	1305	1290	4.60
12	A'	1268	1253	1.42
13	A'	1232	1218	1.09
14	A'	1100	1088	7.20
15	A'	1062	1050	8.15
16	A'	954	944	1.07
17	A'	914	904	7.87
18	A'	571	564	1.13
19	A'	500	494	0.27
20	A'	264	261	1.07
21	A'	145	143	4.06
22	A"	3056	3021	10.69
23	A"	2979	2945	2.07
24	A"	1401	1385	11.99
25	A"	1209	1195	0.13
26	A"	1038	1026	1.64
27	A"	939	929	33.47
28	A"	824	815	7.45
29	A"	700	693	1.80
30	A"	479	474	5.13
31	A"	274	271	0.08
32	A"	200	197	0.55
33	A"	135	134	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.422	2.795	0.000
C2	-0.789	1.810	0.000
H3	1.093	0.782	0.000
C4	0.000	0.639	0.000
H5	-1.631	-0.695	0.000
C6	-0.532	-0.597	0.000
H7	-0.061	-2.452	0.876
H8	-0.061	-2.452	-0.876
C9	0.259	-1.846	0.000
H10	2.277	-2.632	0.000
H11	2.090	-1.098	-0.895
H12	2.090	-1.098	0.895
C13	1.755	-1.659	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1705	3.2209	2.5826	3.4958	3.5065	5.4912	5.4912	4.9356	6.5681	5.3190	5.3190	5.4707
C2	1.1705		2.1441	1.4122	2.6427	2.4210	4.4123	4.4123	3.8032	5.3981	4.1892	4.1892	4.3019
H3	3.2209	2.1441		1.1019	3.0979	2.1312	3.5439	3.5439	2.7570	3.6143	2.3091	2.3091	2.5293
C4	2.5826	1.4122	1.1019		2.1067	1.3457	3.2137	3.2137	2.4982	3.9861	2.8614	2.8614	2.8914
H5	3.4958	2.6427	3.0979	2.1067		1.1027	2.5143	2.5143	2.2124	4.3620	3.8480	3.8480	3.5202
C6	3.5065	2.4210	2.1312	1.3457	1.1027		2.1054	2.1054	1.4782	3.4694	2.8158	2.8158	2.5217
H7	5.4912	4.4123	3.5439	3.2137	2.5143	2.1054		1.7530	1.1127	2.5034	3.0978	2.5415	2.1666
H8	5.4912	4.4123	3.5439	3.2137	2.5143	2.1054	1.7530		1.1127	2.5034	2.5415	3.0978	2.1666
C9	4.9356	3.8032	2.7570	2.4982	2.2124	1.4782	1.1127	1.1127		2.1664	2.1710	2.1710	1.5078
H10	6.5681	5.3981	3.6143	3.9861	4.3620	3.4694	2.5034	2.5034	2.1664		1.7859	1.7859	1.1048
H11	5.3190	4.1892	2.3091	2.8614	3.8480	2.8158	3.0978	2.5415	2.1710	1.7859		1.7896	1.1078
H12	5.3190	4.1892	2.3091	2.8614	3.8480	2.8158	2.5415	3.0978	2.1710	1.7859	1.7896		1.1078
C13	5.4707	4.3019	2.5293	2.8914	3.5202	2.5217	2.1666	2.1666	1.5078	1.1048	1.1078	1.1078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.790	C2	C4	H3	116.499
C2	C4	C6	122.741	H3	C4	C6	120.760
C4	C6	H5	118.386	C4	C6	C9	124.349
H5	C6	C9	117.265	C6	C9	H7	107.869
C6	C9	H8	107.869	C6	C9	C13	115.234
H7	C9	H8	103.940	H7	C9	C13	110.635
H8	C9	C13	110.635	C9	C13	H10	111.099
C9	C13	H11	111.279	C9	C13	H12	111.279
H10	C13	H11	107.629	H10	C13	H12	107.629
H11	C13	H12	107.746

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

using model chemistry: LSDA/aug-cc-pVDZ

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	-0.054
2	C	-0.961
3	H	-0.966
4	C	1.395
5	H	-0.679
6	C	0.719
7	H	-0.131
8	H	-0.131
9	C	0.588
10	H	-0.314
11	H	-0.061
12	H	-0.061
13	C	0.656

	x	y	z	Total
	2.224	-4.727	0.000	5.224
CHELPG
AIM
ESP

	x	y	z
x	9.979	-2.212	0.000
y	-2.212	14.985	0.000
z	0.000	0.000	7.383

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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