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	hartrees
Energy at 0K	-247.933105
Energy at 298.15K	-247.940310
Nuclear repulsion energy	200.110828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3350	3049	3.35
2	A	3297	3001	11.22
3	A	3237	2947	28.21
4	A	3231	2941	39.05
5	A	3211	2924	13.51
6	A	3161	2878	21.44
7	A	3159	2876	28.66
8	A	2570	2340	48.57
9	A	1831	1667	26.52
10	A	1624	1478	6.85
11	A	1615	1470	5.33
12	A	1605	1461	3.76
13	A	1544	1405	1.37
14	A	1536	1398	0.83
15	A	1462	1331	6.06
16	A	1402	1277	0.24
17	A	1355	1234	1.57
18	A	1237	1126	0.50
19	A	1196	1088	3.54
20	A	1116	1016	1.86
21	A	1081	985	2.96
22	A	1016	925	5.46
23	A	909	828	4.01
24	A	868	791	13.26
25	A	836	761	33.36
26	A	721	657	1.65
27	A	624	568	0.60
28	A	439	400	0.92
29	A	402	366	0.04
30	A	264	240	1.03
31	A	237	216	2.80
32	A	162	147	5.76
33	A	61	55	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.761	-0.128	-0.079
N2	-2.466	-1.008	-0.028
C3	-0.887	1.013	-0.154
H4	-1.352	1.929	-0.459
C5	0.402	0.959	0.129
H6	0.957	1.876	0.034
C7	1.186	-0.242	0.561
H8	0.535	-1.100	0.655
H9	1.591	-0.039	1.548
C10	2.335	-0.553	-0.400
H11	1.961	-0.794	-1.387
H12	3.010	0.290	-0.493
H13	2.907	-1.399	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1286	1.4392	2.1312	2.4299	3.3795	3.0173	2.5993	3.7273	4.1304	4.0010	4.8070	4.8378
N2	1.1286		2.5677	3.1703	3.4813	4.4769	3.7771	3.0791	4.4592	4.8365	4.6355	5.6466	5.3867
C3	1.4392	2.5677		1.0717	1.3208	2.0451	2.5258	2.6724	3.1847	3.5906	3.5911	3.9775	4.4968
H4	2.1312	3.1703	1.0717		2.0889	2.3622	3.4915	3.7387	4.0694	4.4450	4.3879	4.6597	5.4211
C5	2.4299	3.4813	1.3208	2.0889		1.0765	1.4974	2.1296	2.1029	2.5104	2.7934	2.7629	3.4442
H6	3.3795	4.4769	2.0451	2.3622	1.0765		2.1945	3.0699	2.5217	2.8265	3.1876	2.6469	3.8125
C7	3.0173	3.7771	2.5258	3.4915	1.4974	2.1945		1.0812	1.0861	1.5302	2.1685	2.1730	2.1596
H8	2.5993	3.0791	2.6724	3.7387	2.1296	3.0699	1.0812		1.7433	2.1570	2.5099	3.0621	2.4896
H9	3.7273	4.4592	3.1847	4.0694	2.1029	2.5217	1.0861	1.7433		2.1472	3.0532	2.5067	2.4705
C10	4.1304	4.8365	3.5906	4.4450	2.5104	2.8265	1.5302	2.1570	2.1472		1.0831	1.0843	1.0825
H11	4.0010	4.6355	3.5911	4.3879	2.7934	3.1876	2.1685	2.5099	3.0532	1.0831		1.7541	1.7534
H12	4.8070	5.6466	3.9775	4.6597	2.7629	2.6469	2.1730	3.0621	2.5067	1.0843	1.7541		1.7521
H13	4.8378	5.3867	4.4968	5.4211	3.4442	3.8125	2.1596	2.4896	2.4705	1.0825	1.7534	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.381	C1	C3	C5	123.324
N2	C1	C3	178.706	C3	C5	H6	116.737
C3	C5	C7	127.228	H4	C3	C5	121.295
C5	C7	H8	110.316	C5	C7	H9	107.911
C5	C7	C10	112.025	H6	C5	C7	116.034
C7	C10	H11	110.998	C7	C10	H12	111.288
C7	C10	H13	110.321	H8	C7	H9	107.101
H8	C7	C10	110.194	H9	C7	C10	109.136
H11	C10	H12	108.065	H11	C10	H13	108.126
H12	C10	H13	107.923

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

using model chemistry: HF/aug-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	0.696
2	N	-0.757
3	C	-0.111
4	H	0.448
5	C	-0.616
6	H	0.291
7	C	-0.354
8	H	0.186
9	H	0.275
10	C	-0.935
11	H	0.309
12	H	0.291
13	H	0.277

	x	y	z	Total
	3.737	2.692	0.081	4.606
CHELPG
AIM
ESP

	x	y	z
x	12.378	0.810	0.351
y	0.810	8.815	-0.110
z	0.351	-0.110	7.192

<r²>	200.039
(<r²>)^1/2	14.144

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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