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	hartrees
Energy at 0K	-249.464579
Energy at 298.15K	-249.471392
HF Energy	-249.464579
Nuclear repulsion energy	199.981629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3079	2.45
2	A	3178	3038	8.38
3	A	3145	3006	22.23
4	A	3137	2999	24.41
5	A	3113	2976	0.38
6	A	3060	2925	29.11
7	A	3057	2923	10.44
8	A	2377	2272	21.44
9	A	1721	1645	19.27
10	A	1510	1443	8.53
11	A	1504	1438	7.33
12	A	1492	1426	4.42
13	A	1436	1373	0.98
14	A	1415	1353	1.57
15	A	1347	1288	1.22
16	A	1304	1246	0.30
17	A	1266	1211	0.71
18	A	1153	1102	0.48
19	A	1102	1054	3.48
20	A	1040	994	3.72
21	A	1021	976	0.76
22	A	968	925	4.78
23	A	872	833	3.43
24	A	818	782	6.28
25	A	771	737	37.94
26	A	678	648	1.59
27	A	582	557	1.12
28	A	404	386	0.39
29	A	370	354	0.06
30	A	233	223	1.25
31	A	207	198	2.78
32	A	145	139	4.72
33	A	37	35	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.738	-0.120	-0.081
N2	-2.446	-1.024	-0.025
C3	-0.887	1.022	-0.158
H4	-1.353	1.944	-0.476
C5	0.411	0.971	0.134
H6	0.976	1.891	0.033
C7	1.171	-0.238	0.564
H8	0.496	-1.089	0.656
H9	1.586	-0.048	1.557
C10	2.311	-0.566	-0.402
H11	1.923	-0.792	-1.394
H12	3.006	0.270	-0.493
H13	2.871	-1.431	-0.050

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1497	1.4263	2.1361	2.4192	3.3796	2.9811	2.5441	3.7057	4.0860	3.9468	4.7776	4.7916
N2	1.1497		2.5758	3.1944	3.4879	4.4956	3.7473	3.0204	4.4395	4.7937	4.5838	5.6228	5.3323
C3	1.4263	2.5758		1.0808	1.3313	2.0645	2.5182	2.6521	3.1940	3.5787	3.5656	3.9789	4.4889
H4	2.1361	3.1944	1.0808		2.1054	2.3851	3.4945	3.7286	4.0916	4.4421	4.3662	4.6698	5.4237
C5	2.4192	3.4879	1.3313	2.1054		1.0848	1.4907	2.1269	2.1079	2.5019	2.7805	2.7602	3.4430
H6	3.3796	4.4956	2.0645	2.3851	1.0848		2.2028	3.0825	2.5408	2.8300	3.1838	2.6507	3.8256
C7	2.9811	3.7473	2.5182	3.4945	1.4907	2.2028		1.0901	1.0933	1.5302	2.1699	2.1781	2.1662
H8	2.5441	3.0204	2.6521	3.7286	2.1269	3.0825	1.0901		1.7561	2.1651	2.5154	3.0770	2.5010
H9	3.7057	4.4395	3.1940	4.0916	2.1079	2.5408	1.0933	1.7561		2.1525	3.0627	2.5144	2.4796
C10	4.0860	4.7937	3.5787	4.4421	2.5019	2.8300	1.5302	2.1651	2.1525		1.0896	1.0908	1.0890
H11	3.9468	4.5838	3.5656	4.3662	2.7805	3.1838	2.1699	2.5154	3.0627	1.0896		1.7651	1.7647
H12	4.7776	5.6228	3.9789	4.6698	2.7602	2.6507	2.1781	3.0770	2.5144	1.0908	1.7651		1.7630
H13	4.7916	5.3323	4.4889	5.4237	3.4430	3.8256	2.1662	2.5010	2.4796	1.0890	1.7647	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.177	C1	C3	C5	122.595
N2	C1	C3	178.579	C3	C5	H6	117.038
C3	C5	C7	126.246	H4	C3	C5	121.227
C5	C7	H8	110.027	C5	C7	H9	108.338
C5	C7	C10	111.817	H6	C5	C7	116.705
C7	C10	H11	110.718	C7	C10	H12	111.302
C7	C10	H13	110.459	H8	C7	H9	107.083
H8	C7	C10	110.308	H9	C7	C10	109.128
H11	C10	H12	108.096	H11	C10	H13	108.197
H12	C10	H13	107.954

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

using model chemistry: wB97X-D/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	C	-0.059
2	N	-0.086
3	C	-0.122
4	H	0.144
5	C	-0.110
6	H	0.137
7	C	-0.136
8	H	0.110
9	H	0.101
10	C	-0.260
11	H	0.098
12	H	0.085
13	H	0.098

	x	y	z	Total
	3.409	2.555	0.020	4.260
CHELPG
AIM
ESP

	x	y	z
x	12.275	0.925	0.439
y	0.925	8.889	-0.236
z	0.439	-0.236	6.659

<r²>	197.194
(<r²>)^1/2	14.043

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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