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	hartrees
Energy at 0K	-249.180661
Energy at 298.15K	-249.187481
HF Energy	-248.913407
Nuclear repulsion energy	198.455195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3070	4.08
2	A	3195	3033	11.42
3	A	3169	3008	25.09
4	A	3161	3000	26.49
5	A	3132	2972	1.34
6	A	3085	2929	26.69
7	A	3071	2915	15.37
8	A	2279	2163	6.29
9	A	1704	1617	11.06
10	A	1555	1476	5.66
11	A	1549	1470	6.07
12	A	1532	1454	4.39
13	A	1459	1385	1.09
14	A	1448	1374	0.09
15	A	1373	1303	2.97
16	A	1323	1256	0.03
17	A	1281	1215	0.42
18	A	1167	1107	0.77
19	A	1115	1059	3.19
20	A	1048	995	3.86
21	A	998	947	0.65
22	A	978	928	3.73
23	A	879	834	3.39
24	A	822	780	5.45
25	A	771	732	35.03
26	A	671	637	1.73
27	A	571	542	0.39
28	A	397	377	0.24
29	A	369	350	0.05
30	A	247	234	0.45
31	A	216	205	3.17
32	A	148	140	4.68
33	A	55	52	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.766	-0.067	-0.077
N2	-2.493	-0.977	-0.066
C3	-0.930	0.996	-0.086
H4	-1.326	1.947	-0.276
C5	0.403	0.886	0.140
H6	0.974	1.768	0.104
C7	1.102	-0.379	0.413
H8	0.500	-1.219	0.083
H9	1.274	-0.463	1.491
C10	2.465	-0.419	-0.305
H11	2.315	-0.344	-1.383
H12	3.091	0.408	0.021
H13	2.977	-1.359	-0.091

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1652	1.3519	2.0707	2.3784	3.3025	2.9257	2.5469	3.4430	4.2516	4.2933	4.8812	4.9154
N2	1.1652		2.5171	3.1553	3.4493	4.4256	3.6752	3.0063	4.1076	4.9950	5.0250	5.7541	5.4831
C3	1.3519	2.5171		1.0483	1.3558	2.0633	2.5029	2.6412	3.0774	3.6842	3.7418	4.0651	4.5609
H4	2.0707	3.1553	1.0483		2.0710	2.3387	3.4324	3.6726	3.9616	4.4693	4.4419	4.6878	5.4295
C5	2.3784	3.4493	1.3558	2.0710		1.0518	1.4708	2.1078	2.0985	2.4811	2.7365	2.7336	3.4232
H6	3.3025	4.4256	2.0633	2.3387	1.0518		2.1731	3.0245	2.6445	2.6786	2.9100	2.5180	3.7183
C7	2.9257	3.6752	2.5029	3.4324	1.4708	2.1731		1.0844	1.0947	1.5418	2.1676	2.1753	2.1750
H8	2.5469	3.0063	2.6412	3.6726	2.1078	3.0245	1.0844		1.7749	2.1569	2.4917	3.0602	2.4869
H9	3.4430	4.1076	3.0774	3.9616	2.0985	2.6445	1.0947	1.7749		2.1561	3.0588	2.4946	2.4912
C10	4.2516	4.9950	3.6842	4.4693	2.4811	2.6786	1.5418	2.1569	2.1561		1.0902	1.0875	1.0910
H11	4.2933	5.0250	3.7418	4.4419	2.7365	2.9100	2.1676	2.4917	3.0588	1.0902		1.7718	1.7707
H12	4.8812	5.7541	4.0651	4.6878	2.7336	2.5180	2.1753	3.0602	2.4946	1.0875	1.7718		1.7736
H13	4.9154	5.4831	4.5609	5.4295	3.4232	3.7183	2.1750	2.4869	2.4912	1.0910	1.7707	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.701	C1	C3	C5	122.897
N2	C1	C3	179.548	C3	C5	H6	117.413
C3	C5	C7	124.575	H4	C3	C5	118.402
C5	C7	H8	110.242	C5	C7	H9	108.882
C5	C7	C10	110.863	H6	C5	C7	118.006
C7	C10	H11	109.688	C7	C10	H12	110.455
C7	C10	H13	110.225	H8	C7	H9	109.082
H8	C7	C10	109.191	H9	C7	C10	108.541
H11	C10	H12	108.890	H11	C10	H13	108.541
H12	C10	H13	109.001

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

using model chemistry: B2PLYP/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	0.308
2	N	-0.482
3	C	-0.188
4	H	0.208
5	C	-0.070
6	H	0.176
7	C	-0.340
8	H	0.190
9	H	0.172
10	C	-0.466
11	H	0.170
12	H	0.155
13	H	0.168

	x	y	z
x	11.145	1.099	0.593
y	1.099	7.961	-0.329
z	0.593	-0.329	5.285

<r²>	200.641
(<r²>)^1/2	14.165

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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