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	hartrees
Energy at 0K	-247.892936
Energy at 298.15K	-247.900124
Nuclear repulsion energy	199.783595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3046	6.53
2	A	3319	3002	18.11
3	A	3260	2948	39.31
4	A	3253	2942	49.42
5	A	3235	2925	16.62
6	A	3186	2881	19.71
7	A	3182	2878	46.30
8	A	2582	2335	39.12
9	A	1844	1668	24.55
10	A	1639	1482	7.05
11	A	1632	1476	6.49
12	A	1620	1465	4.53
13	A	1551	1403	1.68
14	A	1548	1400	0.69
15	A	1467	1327	5.65
16	A	1412	1277	0.24
17	A	1361	1231	1.07
18	A	1242	1123	0.64
19	A	1198	1084	3.85
20	A	1114	1008	1.86
21	A	1085	981	2.84
22	A	1019	922	5.20
23	A	912	824	4.10
24	A	870	786	13.01
25	A	837	757	37.69
26	A	723	654	1.42
27	A	627	567	0.61
28	A	439	397	0.64
29	A	405	366	0.02
30	A	265	239	0.83
31	A	237	214	2.68
32	A	163	147	5.33
33	A	60	54	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.764	-0.127	-0.080
N2	-2.467	-1.012	-0.027
C3	-0.888	1.014	-0.156
H4	-1.354	1.931	-0.464
C5	0.403	0.962	0.130
H6	0.959	1.881	0.034
C7	1.190	-0.239	0.566
H8	0.540	-1.099	0.671
H9	1.601	-0.032	1.551
C10	2.333	-0.556	-0.403
H11	1.954	-0.797	-1.390
H12	3.014	0.283	-0.502
H13	2.906	-1.406	-0.049

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1310	1.4404	2.1337	2.4346	3.3852	3.0258	2.6106	3.7410	4.1325	3.9983	4.8146	4.8424
N2	1.1310		2.5713	3.1764	3.4868	4.4841	3.7843	3.0881	4.4723	4.8365	4.6309	5.6522	5.3879
C3	1.4404	2.5713		1.0738	1.3237	2.0492	2.5317	2.6806	3.1947	3.5924	3.5887	3.9855	4.5016
H4	2.1337	3.1764	1.0738		2.0924	2.3657	3.4986	3.7487	4.0803	4.4480	4.3860	4.6687	5.4270
C5	2.4346	3.4868	1.3237	2.0924		1.0784	1.5006	2.1349	2.1082	2.5129	2.7941	2.7710	3.4501
H6	3.3852	4.4841	2.0492	2.3657	1.0784		2.1986	3.0761	2.5255	2.8326	3.1923	2.6587	3.8217
C7	3.0258	3.7843	2.5317	3.4986	1.5006	2.1986		1.0827	1.0873	1.5319	2.1723	2.1778	2.1644
H8	2.6106	3.0881	2.6806	3.7487	2.1349	3.0761	1.0827		1.7431	2.1595	2.5169	3.0674	2.4924
H9	3.7410	4.4723	3.1947	4.0803	2.1082	2.5255	1.0873	1.7431		2.1512	3.0586	2.5124	2.4794
C10	4.1325	4.8365	3.5924	4.4480	2.5129	2.8326	1.5319	2.1595	2.1512		1.0842	1.0855	1.0839
H11	3.9983	4.6309	3.5887	4.3860	2.7941	3.1923	2.1723	2.5169	3.0586	1.0842		1.7547	1.7537
H12	4.8146	5.6522	3.9855	4.6687	2.7710	2.6587	2.1778	3.0674	2.5124	1.0855	1.7547		1.7518
H13	4.8424	5.3879	4.5016	5.4270	3.4501	3.8217	2.1644	2.4924	2.4794	1.0839	1.7537	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.356	C1	C3	C5	123.425
N2	C1	C3	178.969	C3	C5	H6	116.731
C3	C5	C7	127.266	H4	C3	C5	121.219
C5	C7	H8	110.420	C5	C7	H9	108.034
C5	C7	C10	111.913	H6	C5	C7	116.002
C7	C10	H11	111.110	C7	C10	H12	111.477
C7	C10	H13	110.500	H8	C7	H9	106.882
H8	C7	C10	110.179	H9	C7	C10	109.253
H11	C10	H12	107.938	H11	C10	H13	107.963
H12	C10	H13	107.705

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	0.145	0.533	0.549
2	N	-0.343	-0.542	-0.533
3	C	-0.223	-0.374	-0.480
4	H	0.262	0.183	0.238
5	C	-0.122	-0.111	-0.116
6	H	0.233	0.127	0.157
7	C	-0.470	0.344	0.245
8	H	0.249	-0.034	0.011
9	H	0.230	-0.064	-0.012
10	C	-0.613	-0.157	-0.263
11	H	0.224	0.028	0.082
12	H	0.207	0.030	0.060
13	H	0.223	0.036	0.062

	x	y	z	Total
	3.595	2.691	0.065	4.491
CHELPG
AIM
ESP	3.556	2.718	0.062	4.477

	x	y	z
x	11.317	0.977	0.547
y	0.977	7.843	-0.233
z	0.547	-0.233	5.711

<r²>	200.449
(<r²>)^1/2	14.158

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

using model chemistry: HF/6-311G*

States and conformations

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