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	hartrees
Energy at 0K	-249.148092
Energy at 298.15K	-249.154772
Nuclear repulsion energy	197.111802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3098	3.03
2	A	3083	3065	9.19
3	A	3066	3049	16.91
4	A	3057	3039	19.39
5	A	3021	3003	1.09
6	A	2975	2958	27.56
7	A	2951	2934	12.28
8	A	2244	2231	11.12
9	A	1641	1631	15.21
10	A	1430	1421	6.25
11	A	1420	1412	6.67
12	A	1400	1392	4.49
13	A	1363	1356	0.54
14	A	1341	1333	0.54
15	A	1277	1269	3.09
16	A	1238	1231	0.02
17	A	1202	1195	0.67
18	A	1097	1090	0.68
19	A	1046	1040	2.51
20	A	1018	1012	4.93
21	A	950	944	0.80
22	A	947	942	4.75
23	A	853	848	4.55
24	A	781	777	6.71
25	A	734	729	29.01
26	A	654	650	1.49
27	A	555	552	1.23
28	A	384	382	0.03
29	A	351	349	0.08
30	A	242	240	0.33
31	A	208	207	2.50
32	A	138	137	3.84
33	A	61	61	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.775	-0.106	-0.082
N2	-2.509	-1.027	-0.032
C3	-0.902	1.024	-0.149
H4	-1.368	1.977	-0.446
C5	0.423	0.964	0.135
H6	0.999	1.901	0.045
C7	1.187	-0.257	0.546
H8	0.505	-1.130	0.602
H9	1.579	-0.090	1.575
C10	2.370	-0.554	-0.392
H11	2.020	-0.767	-1.422
H12	3.072	0.304	-0.444
H13	2.941	-1.434	-0.035

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1786	1.4297	2.1533	2.4538	3.4261	3.0316	2.5915	3.7408	4.1811	4.0790	4.8779	4.8995
N2	1.1786		2.6081	3.2394	3.5475	4.5699	3.8195	3.0821	4.4914	4.9156	4.7450	5.7525	5.4652
C3	1.4297	2.6081		1.1011	1.3566	2.1024	2.5476	2.6810	3.2203	3.6417	3.6570	4.0500	4.5637
H4	2.1533	3.2394	1.1011		2.1383	2.4185	3.5360	3.7765	4.1283	4.5149	4.4680	4.7448	5.5109
C5	2.4538	3.5475	1.3566	2.1383		1.1042	1.4974	2.1467	2.1259	2.5248	2.8237	2.7910	3.4811
H6	3.4261	4.5699	2.1024	2.4185	1.1042		2.2237	3.1215	2.5774	2.8463	3.2121	2.6626	3.8605
C7	3.0316	3.8195	2.5476	3.5360	1.4974	2.2237		1.1093	1.1142	1.5387	2.1967	2.2018	2.1904
H8	2.5915	3.0821	2.6810	3.7765	2.1467	3.1215	1.1093		1.7837	2.1908	2.5542	3.1212	2.5359
H9	3.7408	4.4914	3.2203	4.1283	2.1259	2.5774	1.1142	1.7837		2.1706	3.1042	2.5424	2.5009
C10	4.1811	4.9156	3.6417	4.5149	2.5248	2.8463	1.5387	2.1908	2.1706		1.1085	1.1098	1.1079
H11	4.0790	4.7450	3.6570	4.4680	2.8237	3.2121	2.1967	2.5542	3.1042	1.1085		1.7917	1.7931
H12	4.8779	5.7525	4.0500	4.7448	2.7910	2.6626	2.2018	3.1212	2.5424	1.1098	1.7917		1.7907
H13	4.8995	5.4652	4.5637	5.5109	3.4811	3.8605	2.1904	2.5359	2.5009	1.1079	1.7931	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.999	C1	C3	C5	123.423
N2	C1	C3	179.046	C3	C5	H6	117.010
C3	C5	C7	126.344	H4	C3	C5	120.577
C5	C7	H8	109.981	C5	C7	H9	108.082
C5	C7	C10	112.516	H6	C5	C7	116.643
C7	C10	H11	111.124	C7	C10	H12	111.453
C7	C10	H13	110.666	H8	C7	H9	106.680
H8	C7	C10	110.607	H9	C7	C10	108.763
H11	C10	H12	107.742	H11	C10	H13	108.001
H12	C10	H13	107.701

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.058
2	N	-0.120
3	C	0.007
4	H	0.040
5	C	-0.011
6	H	0.011
7	C	-0.027
8	H	0.047
9	H	0.053
10	C	-0.068
11	H	0.050
12	H	0.037
13	H	0.039

	x	y	z	Total
	3.226	2.252	0.083	3.935
CHELPG
AIM
ESP

	x	y	z
x	12.472	0.991	0.553
y	0.991	8.737	-0.326
z	0.553	-0.326	5.889

<r²>	204.115
(<r²>)^1/2	14.287

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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