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	hartrees
Energy at 0K	-249.461113
Energy at 298.15K	-249.467966
HF Energy	-249.461113
Nuclear repulsion energy	199.697822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3079	2.18
2	A	3182	3039	8.47
3	A	3149	3007	22.70
4	A	3142	3000	25.40
5	A	3118	2978	0.33
6	A	3063	2925	28.05
7	A	3059	2921	11.23
8	A	2385	2278	22.99
9	A	1722	1645	19.20
10	A	1513	1445	9.79
11	A	1506	1439	8.26
12	A	1495	1428	5.89
13	A	1436	1372	1.24
14	A	1418	1355	2.32
15	A	1349	1288	1.25
16	A	1305	1246	0.32
17	A	1268	1211	0.73
18	A	1155	1103	0.65
19	A	1104	1054	3.96
20	A	1041	994	3.91
21	A	1019	973	0.66
22	A	970	927	4.68
23	A	873	834	3.48
24	A	817	780	7.04
25	A	771	736	40.12
26	A	681	650	1.42
27	A	582	555	1.36
28	A	405	387	0.31
29	A	370	353	0.06
30	A	241	230	0.73
31	A	212	203	2.99
32	A	150	143	4.67
33	A	47	45	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.740	-0.120	-0.080
N2	-2.451	-1.023	-0.026
C3	-0.888	1.021	-0.158
H4	-1.356	1.944	-0.475
C5	0.411	0.970	0.134
H6	0.976	1.892	0.034
C7	1.173	-0.239	0.564
H8	0.500	-1.093	0.655
H9	1.587	-0.048	1.559
C10	2.316	-0.564	-0.402
H11	1.930	-0.792	-1.396
H12	3.011	0.274	-0.492
H13	2.878	-1.429	-0.049

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1503	1.4266	2.1366	2.4213	3.3825	2.9863	2.5514	3.7098	4.0936	3.9563	4.7853	4.8010
N2	1.1503		2.5767	3.1944	3.4913	4.4997	3.7549	3.0302	4.4462	4.8043	4.5959	5.6332	5.3453
C3	1.4266	2.5767		1.0824	1.3324	2.0664	2.5214	2.6572	3.1963	3.5835	3.5723	3.9839	4.4949
H4	2.1366	3.1944	1.0824		2.1079	2.3876	3.4990	3.7352	4.0950	4.4479	4.3740	4.6755	5.4309
C5	2.4213	3.4913	1.3324	2.1079		1.0863	1.4922	2.1299	2.1095	2.5041	2.7843	2.7632	3.4465
H6	3.3825	4.4997	2.0664	2.3876	1.0863		2.2048	3.0864	2.5426	2.8319	3.1874	2.6525	3.8287
C7	2.9863	3.7549	2.5214	3.4990	1.4922	2.2048		1.0914	1.0945	1.5314	2.1725	2.1805	2.1682
H8	2.5514	3.0302	2.6572	3.7352	2.1299	3.0864	1.0914		1.7577	2.1668	2.5182	3.0802	2.5029
H9	3.7098	4.4462	3.1963	4.0950	2.1095	2.5426	1.0945	1.7577		2.1551	3.0668	2.5178	2.4826
C10	4.0936	4.8043	3.5835	4.4479	2.5041	2.8319	1.5314	2.1668	2.1551		1.0909	1.0922	1.0904
H11	3.9563	4.5959	3.5723	4.3740	2.7843	3.1874	2.1725	2.5182	3.0668	1.0909		1.7672	1.7665
H12	4.7853	5.6332	3.9839	4.6755	2.7632	2.6525	2.1805	3.0802	2.5178	1.0922	1.7672		1.7648
H13	4.8010	5.3453	4.4949	5.4309	3.4465	3.8287	2.1682	2.5029	2.4826	1.0904	1.7665	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.088	C1	C3	C5	122.665
N2	C1	C3	178.477	C3	C5	H6	117.008
C3	C5	C7	126.324	H4	C3	C5	121.247
C5	C7	H8	110.087	C5	C7	H9	108.292
C5	C7	C10	111.819	H6	C5	C7	116.659
C7	C10	H11	110.767	C7	C10	H12	111.325
C7	C10	H13	110.455	H8	C7	H9	107.044
H8	C7	C10	110.280	H9	C7	C10	109.175
H11	C10	H12	108.095	H11	C10	H13	108.159
H12	C10	H13	107.922

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

using model chemistry: wB97X-D/TZVP

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	0.012
2	N	-0.125
3	C	-0.181
4	H	0.178
5	C	-0.141
6	H	0.152
7	C	-0.208
8	H	0.146
9	H	0.140
10	C	-0.366
11	H	0.129
12	H	0.121
13	H	0.141

	x	y	z	Total
	3.461	2.578	0.039	4.316
CHELPG
AIM
ESP

	x	y	z
x	12.263	1.097	0.458
y	1.097	8.837	-0.196
z	0.458	-0.196	6.633

<r²>	198.462
(<r²>)^1/2	14.088

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

using model chemistry: wB97X-D/TZVP

States and conformations

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