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	hartrees
Energy at 0K	-249.134252
Energy at 298.15K	-249.140917
Nuclear repulsion energy	197.434032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3073	4.81
2	A	3093	3042	11.74
3	A	3077	3026	20.73
4	A	3067	3016	22.10
5	A	3030	2980	1.66
6	A	2991	2941	27.72
7	A	2964	2915	13.35
8	A	2251	2214	12.53
9	A	1645	1618	16.41
10	A	1488	1463	6.48
11	A	1480	1456	7.31
12	A	1458	1434	5.49
13	A	1395	1372	0.88
14	A	1382	1359	0.55
15	A	1306	1285	2.32
16	A	1264	1243	0.03
17	A	1227	1207	0.44
18	A	1118	1099	0.73
19	A	1062	1045	2.81
20	A	1017	1000	5.44
21	A	954	938	4.25
22	A	953	937	0.92
23	A	856	842	4.64
24	A	790	777	6.79
25	A	742	729	34.15
26	A	656	645	1.96
27	A	559	550	0.83
28	A	386	380	0.10
29	A	357	351	0.07
30	A	238	234	0.47
31	A	207	204	3.07
32	A	140	138	4.32
33	A	58	57	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.767	-0.108	-0.082
N2	-2.498	-1.030	-0.027
C3	-0.900	1.024	-0.156
H4	-1.365	1.966	-0.467
C5	0.423	0.970	0.136
H6	0.995	1.903	0.038
C7	1.190	-0.245	0.560
H8	0.511	-1.111	0.644
H9	1.604	-0.062	1.572
C10	2.352	-0.565	-0.401
H11	1.976	-0.798	-1.411
H12	3.050	0.286	-0.487
H13	2.924	-1.435	-0.039

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1777	1.4279	2.1471	2.4503	3.4183	3.0290	2.5927	3.7552	4.1565	4.0314	4.8498	4.8750
N2	1.1777		2.6055	3.2327	3.5433	4.5610	3.8158	3.0836	4.5076	4.8861	4.6883	5.7199	5.4363
C3	1.4279	2.6055		1.0957	1.3551	2.0974	2.5474	2.6811	3.2305	3.6273	3.6280	4.0313	4.5474
H4	2.1471	3.2327	1.0957		2.1332	2.4143	3.5314	3.7711	4.1338	4.4976	4.4380	4.7239	5.4906
C5	2.4503	3.5433	1.3551	2.1332		1.0985	1.4985	2.1443	2.1272	2.5237	2.8167	2.7855	3.4748
H6	3.4183	4.5610	2.0974	2.4143	1.0985		2.2187	3.1120	2.5662	2.8508	3.2188	2.6672	3.8564
C7	3.0290	3.8158	2.5474	3.5314	1.4985	2.2187		1.1040	1.1084	1.5414	2.1926	2.1991	2.1865
H8	2.5927	3.0836	2.6811	3.7711	2.1443	3.1120	1.1040		1.7764	2.1861	2.5428	3.1107	2.5282
H9	3.7552	4.5076	3.2305	4.1338	2.1272	2.5662	1.1084	1.7764		2.1687	3.0944	2.5395	2.4937
C10	4.1565	4.8861	3.6273	4.4976	2.5237	2.8508	1.5414	2.1861	2.1687		1.1026	1.1040	1.1026
H11	4.0314	4.6883	3.6280	4.4380	2.8167	3.2188	2.1926	2.5428	3.0944	1.1026		1.7841	1.7854
H12	4.8498	5.7199	4.0313	4.7239	2.7855	2.6672	2.1991	3.1107	2.5395	1.1040	1.7841		1.7835
H13	4.8750	5.4363	4.5474	5.4906	3.4748	3.8564	2.1865	2.5282	2.4937	1.1026	1.7854	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.980	C1	C3	C5	123.374
N2	C1	C3	179.014	C3	C5	H6	117.104
C3	C5	C7	126.360	H4	C3	C5	120.646
C5	C7	H8	110.042	C5	C7	H9	108.441
C5	C7	C10	112.231	H6	C5	C7	116.529
C7	C10	H11	110.966	C7	C10	H12	111.390
C7	C10	H13	110.483	H8	C7	H9	106.820
H8	C7	C10	110.369	H9	C7	C10	108.762
H11	C10	H12	107.901	H11	C10	H13	108.121
H12	C10	H13	107.848

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

using model chemistry: PBEPBEultrafine/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	C	0.322
2	N	-0.474
3	C	-0.179
4	H	0.190
5	C	-0.055
6	H	0.157
7	C	-0.351
8	H	0.188
9	H	0.177
10	C	-0.488
11	H	0.177
12	H	0.163
13	H	0.173

	x	y	z	Total
	3.316	2.405	0.046	4.096
CHELPG
AIM
ESP

	x	y	z
x	11.983	1.164	0.606
y	1.164	8.360	-0.341
z	0.606	-0.341	5.445

<r²>	202.857
(<r²>)^1/2	14.243

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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