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	hartrees
Energy at 0K	-249.302464
Energy at 298.15K	-249.309329
Nuclear repulsion energy	197.852914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3081	6.43
2	A	3180	3046	12.47
3	A	3153	3020	26.30
4	A	3144	3011	28.11
5	A	3108	2976	1.31
6	A	3058	2928	31.25
7	A	3038	2909	16.50
8	A	2301	2204	22.79
9	A	1707	1635	16.35
10	A	1547	1482	10.37
11	A	1542	1477	9.64
12	A	1527	1463	8.02
13	A	1463	1401	2.96
14	A	1446	1385	0.77
15	A	1377	1319	0.75
16	A	1319	1264	0.14
17	A	1291	1237	0.62
18	A	1174	1125	1.32
19	A	1120	1072	3.48
20	A	1054	1009	5.23
21	A	1028	985	1.87
22	A	987	945	4.70
23	A	882	845	5.05
24	A	834	798	10.25
25	A	791	758	40.83
26	A	687	657	1.21
27	A	579	555	1.81
28	A	396	379	0.07
29	A	364	349	0.20
30	A	243	232	0.71
31	A	215	206	2.68
32	A	144	138	4.12
33	A	58	56	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.772	-0.105	-0.082
N2	-2.508	-1.020	-0.031
C3	-0.897	1.017	-0.150
H4	-1.356	1.955	-0.450
C5	0.419	0.962	0.134
H6	0.990	1.886	0.044
C7	1.189	-0.253	0.552
H8	0.523	-1.121	0.612
H9	1.585	-0.086	1.566
C10	2.365	-0.554	-0.396
H11	2.006	-0.772	-1.407
H12	3.055	0.296	-0.457
H13	2.931	-1.421	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1756	1.4242	2.1337	2.4467	3.4072	3.0314	2.6038	3.7390	4.1726	4.0587	4.8579	4.8831
N2	1.1756		2.5996	3.2177	3.5394	4.5486	3.8209	3.1005	4.4916	4.9089	4.7258	5.7326	5.4535
C3	1.4242	2.5996		1.0865	1.3480	2.0870	2.5412	2.6776	3.2127	3.6289	3.6348	4.0293	4.5397
H4	2.1337	3.2177	1.0865		2.1162	2.3985	3.5150	3.7579	4.1084	4.4878	4.4335	4.7126	5.4717
C5	2.4467	3.5394	1.3480	2.1162		1.0898	1.4978	2.1401	2.1231	2.5226	2.8108	2.7821	3.4665
H6	3.4072	4.5486	2.0870	2.3985	1.0898		2.2075	3.0961	2.5615	2.8348	3.1944	2.6540	3.8355
C7	3.0314	3.8209	2.5412	3.5150	1.4978	2.2075		1.0961	1.1008	1.5399	2.1851	2.1912	2.1792
H8	2.6038	3.1005	2.6776	3.7579	2.1401	3.0961	1.0961		1.7626	2.1750	2.5296	3.0925	2.5124
H9	3.7390	4.4916	3.2127	4.1084	2.1231	2.5615	1.1008	1.7626		2.1619	3.0796	2.5298	2.4844
C10	4.1726	4.9089	3.6289	4.4878	2.5226	2.8348	1.5399	2.1750	2.1619		1.0950	1.0964	1.0948
H11	4.0587	4.7258	3.6348	4.4335	2.8108	3.1944	2.1851	2.5296	3.0796	1.0950		1.7729	1.7727
H12	4.8579	5.7326	4.0293	4.7126	2.7821	2.6540	2.1912	3.0925	2.5298	1.0964	1.7729		1.7714
H13	4.8831	5.4535	4.5397	5.4717	3.4665	3.8355	2.1792	2.5124	2.4844	1.0948	1.7727	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.741	C1	C3	C5	123.893
N2	C1	C3	179.046	C3	C5	H6	117.370
C3	C5	C7	126.414	H4	C3	C5	120.366
C5	C7	H8	110.228	C5	C7	H9	108.616
C5	C7	C10	112.281	H6	C5	C7	116.214
C7	C10	H11	110.930	C7	C10	H12	111.326
C7	C10	H13	110.469	H8	C7	H9	106.704
H8	C7	C10	110.061	H9	C7	C10	108.771
H11	C10	H12	108.007	H11	C10	H13	108.099
H12	C10	H13	107.883

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

using model chemistry: B3PW91/6-31G

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	0.066
2	N	-0.299
3	C	-0.127
4	H	0.212
5	C	-0.063
6	H	0.172
7	C	-0.376
8	H	0.195
9	H	0.186
10	C	-0.480
11	H	0.178
12	H	0.163
13	H	0.174

	x	y	z	Total
	3.457	2.532	0.055	4.286
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	203.247
(<r²>)^1/2	14.256

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

using model chemistry: B3PW91/6-31G

States and conformations

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