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	hartrees
Energy at 0K	-247.979291
Energy at 298.15K	-247.986298
HF Energy	-247.979291
Nuclear repulsion energy	200.089723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3027	1.40
2	A	3168	3000	15.93
3	A	3148	2981	1.42
4	A	3134	2969	3.20
5	A	3119	2954	12.68
6	A	3074	2911	3.77
7	A	3054	2893	15.86
8	A	2373	2248	8.52
9	A	1732	1641	12.54
10	A	1570	1487	8.77
11	A	1565	1482	12.08
12	A	1550	1468	7.60
13	A	1465	1387	5.82
14	A	1445	1368	0.44
15	A	1379	1306	0.41
16	A	1339	1268	0.17
17	A	1290	1221	0.74
18	A	1178	1115	1.14
19	A	1124	1064	6.87
20	A	1047	991	2.84
21	A	1023	969	4.68
22	A	972	921	2.98
23	A	877	830	4.84
24	A	840	796	8.96
25	A	813	770	44.93
26	A	704	667	1.05
27	A	638	604	4.72
28	A	432	409	0.06
29	A	407	386	1.16
30	A	250	237	0.22
31	A	221	209	2.94
32	A	168	159	3.20
33	A	38	36	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.686	-0.119	-0.081
N2	-2.351	-1.066	0.031
C3	-0.860	1.039	-0.216
H4	-1.340	1.924	-0.618
C5	0.433	1.044	0.126
H6	1.004	1.958	-0.017
C7	1.190	-0.151	0.644
H8	0.491	-0.941	0.934
H9	1.769	0.138	1.528
C10	2.151	-0.678	-0.452
H11	1.577	-1.001	-1.325
H12	2.848	0.106	-0.765
H13	2.729	-1.527	-0.077

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1629	1.4288	2.1405	2.4260	3.3990	2.9656	2.5381	3.8197	3.8953	3.6014	4.5906	4.6339
N2	1.1629		2.5916	3.2225	3.4949	4.5173	3.7084	2.9844	4.5462	4.5449	4.1559	5.3888	5.1022
C3	1.4288	2.5916		1.0840	1.3376	2.0876	2.5210	2.6584	3.2808	3.4745	3.3660	3.8629	4.4143
H4	2.1405	3.2225	1.0840		2.1146	2.4197	3.5064	3.7373	4.1784	4.3573	4.1906	4.5678	5.3627
C5	2.4260	3.4949	1.3376	2.1146		1.0873	1.5058	2.1439	2.1378	2.5003	2.7559	2.7395	3.4529
H6	3.3990	4.5173	2.0876	2.4197	1.0873		2.2178	3.0943	2.5072	2.9080	3.2857	2.7186	3.8895
C7	2.9656	3.7084	2.5210	3.5064	1.5058	2.2178		1.0947	1.0961	1.5503	2.1790	2.1907	2.1870
H8	2.5381	2.9844	2.6584	3.7373	2.1439	3.0943	1.0947		1.7754	2.1795	2.5077	3.0890	2.5254
H9	3.8197	4.5462	3.2808	4.1784	2.1378	2.5072	1.0961	1.7754		2.1760	3.0783	2.5345	2.5044
C10	3.8953	4.5449	3.4745	4.3573	2.5003	2.9080	1.5503	2.1795	2.1760		1.0936	1.0946	1.0935
H11	3.6014	4.1559	3.3660	4.1906	2.7559	3.2857	2.1790	2.5077	3.0783	1.0936		1.7763	1.7783
H12	4.5906	5.3888	3.8629	4.5678	2.7395	2.7186	2.1907	3.0890	2.5345	1.0946	1.7763		1.7762
H13	4.6339	5.1022	4.4143	5.3627	3.4529	3.8895	2.1870	2.5254	2.5044	1.0935	1.7783	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.157	C1	C3	C5	122.521
N2	C1	C3	179.589	C3	C5	H6	118.476
C3	C5	C7	124.803	H4	C3	C5	121.322
C5	C7	H8	110.060	C5	C7	H9	109.494
C5	C7	C10	109.793	H6	C5	C7	116.660
C7	C10	H11	109.801	C7	C10	H12	110.666
C7	C10	H13	110.440	H8	C7	H9	108.267
H8	C7	C10	109.779	H9	C7	C10	109.424
H11	C10	H12	108.543	H11	C10	H13	108.802
H12	C10	H13	108.538

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

using model chemistry: M06-2X/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
1	C	0.249
2	N	-0.457
3	C	-0.193
4	H	0.258
5	C	-0.122
6	H	0.225
7	C	-0.482
8	H	0.236
9	H	0.226
10	C	-0.561
11	H	0.214
12	H	0.198
13	H	0.210

	x	y	z	Total
	3.034	2.465	-0.171	3.913
CHELPG
AIM
ESP

	x	y	z
x	10.115	1.043	0.619
y	1.043	7.405	-0.447
z	0.619	-0.447	4.803

<r²>	191.498
(<r²>)^1/2	13.838

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

using model chemistry: M06-2X/3-21G*

States and conformations

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