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	hartrees
Energy at 0K	-247.027936
Energy at 298.15K	-247.034900
HF Energy	-246.457312
Nuclear repulsion energy	197.628734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3067	4.96
2	A	3179	3034	10.64
3	A	3170	3026	20.70
4	A	3162	3018	19.17
5	A	3131	2989	1.85
6	A	3088	2947	21.33
7	A	3085	2945	8.65
8	A	2135	2038	4.82
9	A	1664	1588	0.50
10	A	1604	1531	5.26
11	A	1602	1529	6.97
12	A	1579	1507	5.66
13	A	1494	1426	2.85
14	A	1466	1399	0.18
15	A	1401	1337	0.46
16	A	1357	1295	0.09
17	A	1314	1254	0.57
18	A	1191	1136	0.97
19	A	1139	1088	5.86
20	A	1010	964	2.67
21	A	1006	960	1.43
22	A	960	916	1.92
23	A	857	818	3.58
24	A	837	799	11.55
25	A	800	764	34.69
26	A	690	659	0.95
27	A	604	577	3.46
28	A	415	396	0.01
29	A	397	378	0.64
30	A	250	239	0.24
31	A	219	209	2.85
32	A	159	152	3.08
33	A	50	47	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.732	-0.108	-0.085
N2	-2.436	-1.063	0.009
C3	-0.875	1.042	-0.196
H4	-1.341	1.952	-0.563
C5	0.434	1.024	0.132
H6	1.007	1.943	0.008
C7	1.201	-0.188	0.621
H8	0.502	-1.008	0.825
H9	1.714	0.061	1.558
C10	2.249	-0.643	-0.438
H11	1.742	-0.927	-1.365
H12	2.951	0.168	-0.657
H13	2.814	-1.505	-0.068

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1901	1.4388	2.1510	2.4541	3.4232	3.0178	2.5744	3.8214	4.0327	3.7923	4.7267	4.7563
N2	1.1901		2.6289	3.2586	3.5512	4.5706	3.7904	3.0495	4.5700	4.7250	4.4003	5.5663	5.2694
C3	1.4388	2.6289		1.0867	1.3493	2.0964	2.5473	2.6718	3.2773	3.5578	3.4773	3.9518	4.4847
H4	2.1510	3.2586	1.0867		2.1201	2.4169	3.5277	3.7529	4.1725	4.4321	4.2942	4.6497	5.4282
C5	2.4541	3.5512	1.3493	2.1201		1.0893	1.5158	2.1483	2.1450	2.5301	2.7858	2.7737	3.4790
H6	3.4232	4.5706	2.0964	2.4169	1.0893		2.2254	3.1027	2.5381	2.9033	3.2651	2.7152	3.8932
C7	3.0178	3.7904	2.5473	3.5277	1.5158	2.2254		1.0965	1.0975	1.5577	2.1869	2.1962	2.1933
H8	2.5744	3.0495	2.6718	3.7529	2.1483	3.1027	1.0965		1.7746	2.1864	2.5182	3.0950	2.5281
H9	3.8214	4.5700	3.2773	4.1725	2.1450	2.5381	1.0975	1.7746		2.1836	3.0862	2.5399	2.5114
C10	4.0327	4.7250	3.5578	4.4321	2.5301	2.9033	1.5577	2.1864	2.1836		1.0943	1.0953	1.0948
H11	3.7923	4.4003	3.4773	4.2942	2.7858	3.2651	2.1869	2.5182	3.0862	1.0943		1.7786	1.7798
H12	4.7267	5.5663	3.9518	4.6497	2.7737	2.7152	2.1962	3.0950	2.5399	1.0953	1.7786		1.7789
H13	4.7563	5.2694	4.4847	5.4282	3.4790	3.8932	2.1933	2.5281	2.5114	1.0948	1.7798	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.099	C1	C3	C5	123.293
N2	C1	C3	179.668	C3	C5	H6	118.163
C3	C5	C7	125.409	H4	C3	C5	120.608
C5	C7	H8	109.603	C5	C7	H9	109.288
C5	C7	C10	110.801	H6	C5	C7	116.396
C7	C10	H11	109.865	C7	C10	H12	110.539
C7	C10	H13	110.334	H8	C7	H9	107.970
H8	C7	C10	109.703	H9	C7	C10	109.425
H11	C10	H12	108.641	H11	C10	H13	108.782
H12	C10	H13	108.632

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

using model chemistry: MP2/3-21G

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	ESP
1	C	0.243	0.533
2	N	-0.419	-0.457
3	C	-0.184	-0.479
4	H	0.240	0.220
5	C	-0.104	-0.074
6	H	0.205	0.143
7	C	-0.456	0.046
8	H	0.217	0.055
9	H	0.209	0.027
10	C	-0.522	-0.207
11	H	0.196	0.076
12	H	0.183	0.058
13	H	0.193	0.060

	x	y	z	Total
	2.732	2.314	-0.129	3.583
CHELPG
AIM
ESP	2.696	2.310	-0.131	3.552

	x	y	z
x	9.619	0.905	0.580
y	0.905	7.268	-0.426
z	0.580	-0.426	4.718

<r²>	199.343
(<r²>)^1/2	14.119

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

using model chemistry: MP2/3-21G

States and conformations

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