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	hartrees
Energy at 0K	-247.938816
Energy at 298.15K	-247.946006
HF Energy	-247.938816
Nuclear repulsion energy	200.119292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3037	3.46
2	A	3298	2990	11.73
3	A	3240	2937	28.88
4	A	3234	2932	39.14
5	A	3215	2914	13.36
6	A	3164	2868	22.38
7	A	3161	2866	28.97
8	A	2574	2333	44.74
9	A	1833	1662	26.20
10	A	1624	1472	7.04
11	A	1615	1464	5.52
12	A	1606	1455	3.96
13	A	1544	1399	1.40
14	A	1536	1393	0.80
15	A	1462	1325	5.88
16	A	1402	1271	0.26
17	A	1355	1228	1.46
18	A	1237	1121	0.49
19	A	1195	1083	3.50
20	A	1117	1012	1.96
21	A	1081	980	3.02
22	A	1016	921	5.47
23	A	909	824	4.12
24	A	868	787	13.28
25	A	837	758	33.58
26	A	722	655	1.57
27	A	626	567	0.63
28	A	439	398	0.89
29	A	403	365	0.04
30	A	264	239	1.02
31	A	237	215	2.79
32	A	162	147	5.63
33	A	61	55	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.749	-0.137	-0.075
N2	-2.470	-0.998	-0.031
C3	-0.887	1.007	-0.155
H4	-1.351	1.921	-0.464
C5	0.401	0.959	0.130
H6	0.949	1.879	0.030
C7	1.185	-0.240	0.562
H8	0.535	-1.098	0.657
H9	1.591	-0.039	1.549
C10	2.333	-0.552	-0.400
H11	1.957	-0.794	-1.387
H12	3.007	0.292	-0.496
H13	2.907	-1.397	-0.043

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1233	1.4345	2.1321	2.4217	3.3694	3.0041	2.5838	3.7156	4.1162	3.9859	4.7943	4.8238
N2	1.1233		2.5569	3.1558	3.4773	4.4680	3.7787	3.0835	4.4613	4.8376	4.6342	5.6459	5.3915
C3	1.4345	2.5569		1.0710	1.3199	2.0409	2.5224	2.6670	3.1846	3.5861	3.5845	3.9742	4.4929
H4	2.1321	3.1558	1.0710		2.0854	2.3529	3.4867	3.7325	4.0689	4.4379	4.3781	4.6532	5.4148
C5	2.4217	3.4773	1.3199	2.0854		1.0756	1.4964	2.1278	2.1042	2.5095	2.7918	2.7625	3.4439
H6	3.3694	4.4680	2.0409	2.3529	1.0756		2.1975	3.0705	2.5297	2.8301	3.1886	2.6520	3.8170
C7	3.0041	3.7787	2.5224	3.4867	1.4964	2.1975		1.0808	1.0861	1.5306	2.1682	2.1739	2.1611
H8	2.5838	3.0835	2.6670	3.7325	2.1278	3.0705	1.0808		1.7418	2.1568	2.5085	3.0623	2.4915
H9	3.7156	4.4613	3.1846	4.0689	2.1042	2.5297	1.0861	1.7418		2.1481	3.0533	2.5099	2.4716
C10	4.1162	4.8376	3.5861	4.4379	2.5095	2.8301	1.5306	2.1568	2.1481		1.0829	1.0842	1.0823
H11	3.9859	4.6342	3.5845	4.3781	2.7918	3.1886	2.1682	2.5085	3.0533	1.0829		1.7534	1.7527
H12	4.7943	5.6459	3.9742	4.6532	2.7625	2.6520	2.1739	3.0623	2.5099	1.0842	1.7534		1.7514
H13	4.8238	5.3915	4.4929	5.4148	3.4439	3.8170	2.1611	2.4915	2.4716	1.0823	1.7527	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.877	C1	C3	C5	123.040
N2	C1	C3	176.939	C3	C5	H6	116.485
C3	C5	C7	127.073	H4	C3	C5	121.083
C5	C7	H8	110.265	C5	C7	H9	108.084
C5	C7	C10	111.995	H6	C5	C7	116.438
C7	C10	H11	110.960	C7	C10	H12	111.334
C7	C10	H13	110.426	H8	C7	H9	106.993
H8	C7	C10	110.176	H9	C7	C10	109.171
H11	C10	H12	108.019	H11	C10	H13	108.094
H12	C10	H13	107.882

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

using model chemistry: HF/Def2TZVPP

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	-0.118
2	N	-0.136
3	C	-0.017
4	H	0.101
5	C	-0.021
6	H	0.093
7	C	-0.025
8	H	0.059
9	H	0.052
10	C	-0.174
11	H	0.066
12	H	0.052
13	H	0.069

	x	y	z	Total
	3.716	2.692	0.079	4.589
CHELPG
AIM
ESP

	x	y	z
x	12.051	0.875	0.408
y	0.875	8.490	-0.132
z	0.408	-0.132	6.709

<r²>	199.991
(<r²>)^1/2	14.142

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

using model chemistry: HF/Def2TZVPP

States and conformations

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