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	hartrees
Energy at 0K	-247.932877
Energy at 298.15K	-247.940033
HF Energy	-247.932877
Nuclear repulsion energy	197.513179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3036	2.79
2	A'	3305	2990	6.24
3	A'	3229	2921	39.52
4	A'	3165	2863	18.91
5	A'	3151	2850	24.45
6	A'	2570	2324	65.20
7	A'	1840	1665	33.36
8	A'	1624	1469	3.00
9	A'	1591	1439	5.77
10	A'	1547	1399	4.53
11	A'	1506	1362	11.43
12	A'	1445	1307	4.94
13	A'	1408	1274	2.52
14	A'	1193	1079	1.38
15	A'	1121	1014	3.25
16	A'	1044	945	2.86
17	A'	942	853	2.27
18	A'	617	558	0.69
19	A'	554	502	0.39
20	A'	278	252	2.13
21	A'	162	146	5.45
22	A"	3225	2918	40.86
23	A"	3168	2866	10.08
24	A"	1617	1463	7.09
25	A"	1402	1268	0.56
26	A"	1216	1100	3.48
27	A"	1103	998	35.44
28	A"	944	854	11.05
29	A"	804	728	0.03
30	A"	541	489	6.39
31	A"	299	270	0.02
32	A"	192	173	0.02
33	A"	132	120	4.10

Atom	x (Å)	y (Å)	z (Å)
N1	-1.511	2.743	0.000
C2	-0.856	1.823	0.000
H3	1.052	0.870	0.000
C4	0.000	0.667	0.000
H5	-1.562	-0.675	0.000
C6	-0.492	-0.558	0.000
H7	-0.023	-2.411	0.864
H8	-0.023	-2.411	-0.864
C9	0.294	-1.833	0.000
H10	2.271	-2.674	0.000
H11	2.161	-1.165	-0.878
H12	2.161	-1.165	0.878
C13	1.810	-1.694	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1286	3.1739	2.5670	3.4177	3.4538	5.4332	5.4332	4.9193	6.6060	5.4331	5.4331	5.5422
C2	1.1286		2.1327	1.4385	2.5959	2.4086	4.4012	4.4012	3.8335	5.4774	4.3359	4.3359	4.4139
H3	3.1739	2.1327		1.0711	3.0359	2.1028	3.5588	3.5588	2.8072	3.7474	2.4779	2.4779	2.6739
C4	2.5670	1.4385	1.0711		2.0592	1.3201	3.1973	3.1973	2.5179	4.0398	2.9658	2.9658	2.9756
H5	3.4177	2.5959	3.0359	2.0592		1.0759	2.4757	2.4757	2.1884	4.3230	3.8562	3.8562	3.5232
C6	3.4538	2.4086	2.1028	1.3201	1.0759		2.0980	2.0980	1.4990	3.4807	2.8599	2.8599	2.5681
H7	5.4332	4.4012	3.5588	3.1973	2.4757	2.0980		1.7275	1.0866	2.4654	3.0587	2.5146	2.1498
H8	5.4332	4.4012	3.5588	3.1973	2.4757	2.0980	1.7275		1.0866	2.4654	2.5146	3.0587	2.1498
C9	4.9193	3.8335	2.8072	2.5179	2.1884	1.4990	1.0866	1.0866		2.1478	2.1681	2.1681	1.5223
H10	6.6060	5.4774	3.7474	4.0398	4.3230	3.4807	2.4654	2.4654	2.1478		1.7492	1.7492	1.0824
H11	5.4331	4.3359	2.4779	2.9658	3.8562	2.8599	3.0587	2.5146	2.1681	1.7492		1.7556	1.0834
H12	5.4331	4.3359	2.4779	2.9658	3.8562	2.8599	2.5146	3.0587	2.1681	1.7492	1.7556		1.0834
C13	5.5422	4.4139	2.6739	2.9756	3.5232	2.5681	2.1498	2.1498	1.5223	1.0824	1.0834	1.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.953	C2	C4	H3	115.611
C2	C4	C6	121.588	H3	C4	C6	122.801
C4	C6	H5	118.147	C4	C6	C9	126.431
H5	C6	C9	115.422	C6	C9	H7	107.399
C6	C9	H8	107.399	C6	C9	C13	116.423
H7	C9	H8	105.299	H7	C9	C13	109.857
H8	C9	C13	109.857	C9	C13	H10	109.943
C9	C13	H11	111.517	C9	C13	H12	111.517
H10	C13	H11	107.733	H10	C13	H12	107.733
H11	C13	H12	108.244

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

using model chemistry: HF/daug-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	-1.481
2	C	1.527
3	H	0.172
4	C	-0.763
5	H	0.571
6	C	-0.086
7	H	0.325
8	H	0.325
9	C	-0.356
10	H	0.396
11	H	0.269
12	H	0.269
13	C	-1.167

	x	y	z	Total
	2.392	-4.689	0.000	5.264
CHELPG
AIM
ESP

	x	y	z
x	8.853	-1.533	0.000
y	-1.533	12.741	0.000
z	0.000	0.000	6.857

<r²>	225.999
(<r²>)^1/2	15.033

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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