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	hartrees
Energy at 0K	-247.926817
Energy at 298.15K	-247.934010
Nuclear repulsion energy	200.135188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3041	3.33
2	A	3294	2993	10.98
3	A	3235	2939	29.23
4	A	3230	2935	38.39
5	A	3210	2917	12.39
6	A	3160	2871	22.56
7	A	3157	2868	26.84
8	A	2570	2336	48.22
9	A	1829	1661	26.30
10	A	1624	1476	7.14
11	A	1615	1468	5.54
12	A	1606	1459	3.95
13	A	1541	1400	1.56
14	A	1535	1395	0.71
15	A	1460	1326	5.86
16	A	1400	1272	0.24
17	A	1353	1229	1.51
18	A	1236	1123	0.47
19	A	1194	1085	3.62
20	A	1116	1014	1.86
21	A	1081	982	2.93
22	A	1015	922	5.65
23	A	908	825	4.04
24	A	867	788	13.30
25	A	836	760	33.15
26	A	721	655	1.70
27	A	625	568	0.62
28	A	438	398	0.94
29	A	403	366	0.04
30	A	264	240	0.99
31	A	236	215	2.92
32	A	162	147	5.80
33	A	60	54	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.759	-0.129	-0.079
N2	-2.460	-1.011	-0.027
C3	-0.887	1.014	-0.157
H4	-1.353	1.928	-0.466
C5	0.402	0.962	0.129
H6	0.957	1.880	0.032
C7	1.187	-0.237	0.565
H8	0.536	-1.094	0.671
H9	1.600	-0.027	1.548
C10	2.328	-0.558	-0.403
H11	1.946	-0.806	-1.385
H12	3.003	0.285	-0.508
H13	2.903	-1.401	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1282	1.4394	2.1315	2.4296	3.3798	3.0172	2.6001	3.7338	4.1225	3.9860	4.7995	4.8323
N2	1.1282		2.5674	3.1710	3.4796	4.4762	3.7744	3.0767	4.4644	4.8244	4.6148	5.6355	5.3767
C3	1.4394	2.5674		1.0720	1.3209	2.0457	2.5265	2.6740	3.1892	3.5868	3.5836	3.9732	4.4948
H4	2.1315	3.1710	1.0720		2.0899	2.3639	3.4929	3.7406	4.0739	4.4425	4.3823	4.6565	5.4200
C5	2.4296	3.4796	1.3209	2.0899		1.0769	1.4978	2.1305	2.1037	2.5105	2.7932	2.7626	3.4449
H6	3.3798	4.4762	2.0457	2.3639	1.0769		2.1949	3.0708	2.5189	2.8303	3.1940	2.6504	3.8153
C7	3.0172	3.7744	2.5265	3.4929	1.4978	2.1949		1.0814	1.0863	1.5309	2.1689	2.1737	2.1607
H8	2.6001	3.0767	2.6740	3.7406	2.1305	3.0708	1.0814		1.7437	2.1576	2.5097	3.0629	2.4909
H9	3.7338	4.4644	3.1892	4.0739	2.1037	2.5189	1.0863	1.7437		2.1483	3.0540	2.5083	2.4719
C10	4.1225	4.8244	3.5868	4.4425	2.5105	2.8303	1.5309	2.1576	2.1483		1.0832	1.0844	1.0827
H11	3.9860	4.6148	3.5836	4.3823	2.7932	3.1940	2.1689	2.5097	3.0540	1.0832		1.7544	1.7536
H12	4.7995	5.6355	3.9732	4.6565	2.7626	2.6504	2.1737	3.0629	2.5083	1.0844	1.7544		1.7523
H13	4.8323	5.3767	4.4948	5.4200	3.4449	3.8153	2.1607	2.4909	2.4719	1.0827	1.7536	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.368	C1	C3	C5	123.273
N2	C1	C3	178.844	C3	C5	H6	116.745
C3	C5	C7	127.247	H4	C3	C5	121.360
C5	C7	H8	110.343	C5	C7	H9	107.934
C5	C7	C10	111.969	H6	C5	C7	116.007
C7	C10	H11	110.974	C7	C10	H12	111.292
C7	C10	H13	110.345	H8	C7	H9	107.105
H8	C7	C10	110.175	H9	C7	C10	109.160
H11	C10	H12	108.071	H11	C10	H13	108.121
H12	C10	H13	107.916

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.907
2	N	-1.146
3	C	-0.015
4	H	0.138
5	C	-0.038
6	H	0.127
7	C	-0.104
8	H	0.128
9	H	0.133
10	C	-0.549
11	H	0.145
12	H	0.144
13	H	0.129

	x	y	z	Total
	3.732	2.707	0.070	4.611
CHELPG
AIM
ESP

	x	y	z
x	12.298	0.821	0.354
y	0.821	8.747	-0.106
z	0.354	-0.106	7.114

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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