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	hartrees
Energy at 0K	-249.143778
Energy at 298.15K	-249.150455
Nuclear repulsion energy	197.427986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3082	3.91
2	A	3093	3051	10.47
3	A	3079	3037	19.18
4	A	3069	3027	20.84
5	A	3033	2991	1.44
6	A	2990	2949	26.85
7	A	2963	2923	12.13
8	A	2250	2220	12.27
9	A	1642	1620	16.24
10	A	1471	1451	6.09
11	A	1464	1444	6.61
12	A	1440	1420	5.35
13	A	1384	1365	0.64
14	A	1369	1350	0.62
15	A	1295	1278	2.36
16	A	1253	1236	0.03
17	A	1219	1202	0.50
18	A	1109	1094	0.68
19	A	1054	1040	2.70
20	A	1014	1001	5.40
21	A	953	940	0.82
22	A	952	939	4.36
23	A	854	842	4.82
24	A	786	775	7.08
25	A	740	730	32.69
26	A	655	646	2.04
27	A	557	550	0.87
28	A	386	381	0.09
29	A	354	349	0.06
30	A	240	237	0.47
31	A	208	205	3.01
32	A	139	137	4.40
33	A	61	60	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.771	-0.106	-0.082
N2	-2.504	-1.027	-0.032
C3	-0.902	1.024	-0.150
H4	-1.367	1.969	-0.449
C5	0.421	0.965	0.136
H6	0.995	1.896	0.046
C7	1.185	-0.256	0.549
H8	0.508	-1.124	0.605
H9	1.578	-0.091	1.571
C10	2.367	-0.554	-0.394
H11	2.013	-0.768	-1.415
H12	3.063	0.300	-0.449
H13	2.934	-1.428	-0.039

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1778	1.4277	2.1463	2.4494	3.4171	3.0266	2.5885	3.7349	4.1740	4.0665	4.8646	4.8879
N2	1.1778		2.6054	3.2320	3.5424	4.5597	3.8131	3.0792	4.4839	4.9069	4.7310	5.7374	5.4527
C3	1.4277	2.6054		1.0949	1.3547	2.0967	2.5462	2.6782	3.2180	3.6381	3.6482	4.0411	4.5545
H4	2.1463	3.2320	1.0949		2.1326	2.4142	3.5300	3.7676	4.1229	4.5068	4.4554	4.7335	5.4966
C5	2.4494	3.5424	1.3547	2.1326		1.0978	1.4980	2.1426	2.1243	2.5246	2.8181	2.7860	3.4746
H6	3.4171	4.5597	2.0967	2.4142	1.0978		2.2181	3.1101	2.5720	2.8422	3.2041	2.6584	3.8495
C7	3.0266	3.8131	2.5462	3.5300	1.4980	2.2181		1.1030	1.1076	1.5408	2.1917	2.1975	2.1860
H8	2.5885	3.0792	2.6782	3.7676	2.1426	3.1101	1.1030		1.7741	2.1863	2.5441	3.1092	2.5289
H9	3.7349	4.4839	3.2180	4.1229	2.1243	2.5720	1.1076	1.7741		2.1677	3.0926	2.5374	2.4939
C10	4.1740	4.9069	3.6381	4.5068	2.5246	2.8422	1.5408	2.1863	2.1677		1.1013	1.1028	1.1012
H11	4.0665	4.7310	3.6482	4.4554	2.8181	3.2041	2.1917	2.5441	3.0926	1.1013		1.7816	1.7828
H12	4.8646	5.7374	4.0411	4.7335	2.7860	2.6584	2.1975	3.1092	2.5374	1.1028	1.7816		1.7809
H13	4.8879	5.4527	4.5545	5.4966	3.4746	3.8495	2.1860	2.5289	2.4939	1.1012	1.7828	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.975	C1	C3	C5	123.336
N2	C1	C3	179.014	C3	C5	H6	117.116
C3	C5	C7	126.318	H4	C3	C5	120.688
C5	C7	H8	109.997	C5	C7	H9	108.302
C5	C7	C10	112.348	H6	C5	C7	116.562
C7	C10	H11	111.004	C7	C10	H12	111.379
C7	C10	H13	110.565	H8	C7	H9	106.754
H8	C7	C10	110.482	H9	C7	C10	108.767
H11	C10	H12	107.860	H11	C10	H13	108.083
H12	C10	H13	107.812

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

using model chemistry: PBEPBE/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	-0.476
3	C	-0.124
4	H	0.150
5	C	-0.024
6	H	0.119
7	C	-0.272
8	H	0.148
9	H	0.143
10	C	-0.371
11	H	0.140
12	H	0.126
13	H	0.134

	x	y	z	Total
	3.323	2.385	0.061	4.091
CHELPG
AIM
ESP

	x	y	z
x	12.093	1.142	0.599
y	1.142	8.430	-0.327
z	0.599	-0.327	5.503

<r²>	203.341
(<r²>)^1/2	14.260

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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