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	hartrees
Energy at 0K	-249.342613
Energy at 298.15K	-249.349284
HF Energy	-249.342613
Nuclear repulsion energy	194.326296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3039	10.69
2	A	3186	3017	20.21
3	A	3163	2996	5.72
4	A	3139	2973	1.17
5	A	3137	2971	13.35
6	A	3085	2921	4.06
7	A	3074	2911	17.11
8	A	2434	2305	9.28
9	A	1800	1704	1.65
10	A	1522	1441	10.02
11	A	1509	1429	7.60
12	A	1482	1404	9.11
13	A	1443	1366	2.86
14	A	1376	1303	1.32
15	A	1351	1280	0.20
16	A	1315	1245	5.04
17	A	1237	1171	0.11
18	A	1153	1091	0.73
19	A	1104	1046	3.12
20	A	1084	1027	0.76
21	A	1023	969	33.01
22	A	966	915	10.55
23	A	959	909	2.83
24	A	916	868	0.93
25	A	783	742	0.78
26	A	576	545	0.48
27	A	458	433	0.57
28	A	389	368	0.71
29	A	297	281	1.08
30	A	265	251	4.97
31	A	207	196	1.17
32	A	139	131	3.45
33	A	74	70	2.33

Atom	x (Å)	y (Å)	z (Å)
H1	3.755	0.144	-0.009
H2	2.961	-1.105	-0.856
H3	2.971	-1.074	0.895
C4	2.844	-0.440	-0.029
H5	1.788	1.434	-0.056
C6	1.623	0.352	0.030
H7	0.200	-1.185	0.033
C8	0.404	-0.083	0.013
C9	-0.875	0.805	-0.005
N10	-3.042	-0.676	-0.000
C11	-2.099	-0.016	-0.013
H12	-0.885	1.400	-0.882
H13	-0.887	1.406	0.896

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7050	1.7073	1.0816	2.3525	2.1422	3.7954	3.3583	4.6761	6.8456	5.8555	4.8854	4.8946
H2	1.7050		1.7514	1.0682	2.9089	2.1674	2.9020	2.8873	4.3684	6.0786	5.2440	4.5903	4.9175
H3	1.7073	1.7514		1.1271	2.9310	2.1441	2.9043	2.8894	4.3733	6.0919	5.2578	4.9140	4.5861
C4	1.0816	1.0682	1.1271		2.1511	1.4567	2.7482	2.4665	3.9217	5.8908	4.9613	4.2454	4.2643
H5	2.3525	2.9089	2.9310	2.1511		1.0977	3.0635	2.0541	2.7358	5.2700	4.1478	2.7976	2.8390
C6	2.1422	2.1674	2.1441	1.4567	1.0977		2.0943	1.2942	2.5384	4.7764	3.7398	2.8672	2.8567
H7	3.7954	2.9020	2.9043	2.7482	3.0635	2.0943		1.1205	2.2614	3.2813	2.5792	2.9490	2.9389
C8	3.3583	2.8873	2.8894	2.4665	2.0541	1.2942	1.1205		1.5568	3.4963	2.5038	2.1594	2.1597
C9	4.6761	4.3684	4.3733	3.9217	2.7358	2.5384	2.2614	1.5568		2.6245	1.4736	1.0600	1.0829
N10	6.8456	6.0786	6.0919	5.8908	5.2700	4.7764	3.2813	3.4963	2.6245		1.1511	3.1204	3.1269
C11	5.8555	5.2440	5.2578	4.9613	4.1478	3.7398	2.5792	2.5038	1.4736	1.1511		2.0573	2.0769
H12	4.8854	4.5903	4.9140	4.2454	2.7976	2.8672	2.9490	2.1594	1.0600	3.1204	2.0573		1.7774
H13	4.8946	4.9175	4.5861	4.2643	2.8390	2.8567	2.9389	2.1597	1.0829	3.1269	2.0769	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	104.946	H1	C4	H3	101.224
H1	C4	C6	114.310	H2	C4	H3	105.801
H2	C4	C6	117.447	H3	C4	C6	111.527
C4	C6	H5	113.989	C4	C6	C8	127.342
H5	C6	C8	118.131	C6	C8	H7	120.124
C6	C8	C9	125.585	H7	C8	C9	114.278
C8	C9	C11	111.398	C8	C9	H12	109.759
C8	C9	H13	108.469	C9	C11	N10	178.507
C11	C9	H12	107.462	C11	C9	H13	107.685
H12	C9	H13	112.077

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: M06-2X/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	H	0.178
2	H	0.182
3	H	0.175
4	C	-0.527
5	H	0.156
6	C	-0.119
7	H	0.173
8	C	-0.116
9	C	-0.419
10	N	-0.458
11	C	0.331
12	H	0.218
13	H	0.225

	x	y	z	Total
	3.526	2.220	0.296	4.177
CHELPG
AIM
ESP

	x	y	z
x	11.230	0.489	-0.834
y	0.489	6.537	-0.408
z	-0.834	-0.408	6.340

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)