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	hartrees
Energy at 0K	-249.466967
Energy at 298.15K	-249.473766
Nuclear repulsion energy	195.705892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3075	2.90
2	A'	3174	3048	8.21
3	A'	3129	3005	25.95
4	A'	3056	2934	17.46
5	A'	3019	2899	18.06
6	A'	2344	2251	25.75
7	A'	1711	1643	26.82
8	A'	1537	1476	4.96
9	A'	1496	1437	9.20
10	A'	1447	1389	4.71
11	A'	1401	1345	10.65
12	A'	1349	1295	1.12
13	A'	1314	1261	2.28
14	A'	1119	1075	1.94
15	A'	1075	1032	4.81
16	A'	998	958	1.71
17	A'	900	864	3.45
18	A'	578	555	0.49
19	A'	510	489	0.04
20	A'	260	250	1.39
21	A'	148	142	4.18
22	A"	3122	2998	28.81
23	A"	3038	2918	12.76
24	A"	1531	1471	7.13
25	A"	1303	1252	0.15
26	A"	1116	1072	1.11
27	A"	1006	966	26.05
28	A"	856	822	8.28
29	A"	744	715	0.30
30	A"	494	475	6.29
31	A"	280	269	0.00
32	A"	178	171	0.00
33	A"	123	119	3.93

Atom	x (Å)	y (Å)	z (Å)
N1	-1.470	2.803	0.000
C2	-0.819	1.838	0.000
H3	1.073	0.837	0.000
C4	0.000	0.667	0.000
H5	-1.600	-0.682	0.000
C6	-0.516	-0.574	0.000
H7	-0.052	-2.445	0.871
H8	-0.052	-2.445	-0.871
C9	0.269	-1.854	0.000
H10	2.265	-2.702	0.000
H11	2.146	-1.177	-0.887
H12	2.146	-1.177	0.887
C13	1.792	-1.715	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1642	3.2141	2.5928	3.4867	3.5087	5.5055	5.5055	4.9708	6.6519	5.4491	5.4491	5.5721
C2	1.1642		2.1403	1.4287	2.6374	2.4303	4.4373	4.4373	3.8486	5.4878	4.3197	4.3197	4.4087
H3	3.2141	2.1403		1.0866	3.0742	2.1249	3.5776	3.5776	2.8084	3.7342	2.4476	2.4476	2.6510
C4	2.5928	1.4287	1.0866		2.0922	1.3435	3.2321	3.2321	2.5351	4.0592	2.9645	2.9645	2.9805
H5	3.4867	2.6374	3.0742	2.0922		1.0893	2.5027	2.5027	2.2063	4.3608	3.8807	3.8807	3.5460
C6	3.5087	2.4303	2.1249	1.3435	1.0893		2.1157	2.1157	1.5018	3.5015	2.8694	2.8694	2.5748
H7	5.5055	4.4373	3.5776	3.2321	2.5027	2.1157		1.7417	1.1008	2.4887	3.0873	2.5382	2.1671
H8	5.5055	4.4373	3.5776	3.2321	2.5027	2.1157	1.7417		1.1008	2.4887	2.5382	3.0873	2.1671
C9	4.9708	3.8486	2.8084	2.5351	2.2063	1.5018	1.1008	1.1008		2.1681	2.1831	2.1831	1.5295
H10	6.6519	5.4878	3.7342	4.0592	4.3608	3.5015	2.4887	2.4887	2.1681		1.7685	1.7685	1.0945
H11	5.4491	4.3197	2.4476	2.9645	3.8807	2.8694	3.0873	2.5382	2.1831	1.7685		1.7735	1.0958
H12	5.4491	4.3197	2.4476	2.9645	3.8807	2.8694	2.5382	3.0873	2.1831	1.7685	1.7735		1.0958
C13	5.5721	4.4087	2.6510	2.9805	3.5460	2.5748	2.1671	2.1671	1.5295	1.0945	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.026	C2	C4	H3	115.954
C2	C4	C6	122.456	H3	C4	C6	121.589
C4	C6	H5	118.255	C4	C6	C9	125.904
H5	C6	C9	115.841	C6	C9	H7	107.770
C6	C9	H8	107.770	C6	C9	C13	116.292
H7	C9	H8	104.580	H7	C9	C13	109.880
H8	C9	C13	109.880	C9	C13	H10	110.337
C9	C13	H11	111.458	C9	C13	H12	111.458
H10	C13	H11	107.688	H10	C13	H12	107.688
H11	C13	H12	108.052

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	N	-0.477	-0.470	-0.459
2	C	0.308	0.420	0.417
3	H	0.178	0.162	0.185
4	C	-0.149	-0.283	-0.327
5	H	0.161	0.101	0.112
6	C	-0.067	-0.068	-0.068
7	H	0.166	-0.000	0.015
8	H	0.166	-0.000	0.015
9	C	-0.303	0.170	0.144
10	H	0.157	0.048	0.065
11	H	0.158	0.046	0.068
12	H	0.158	0.046	0.068
13	C	-0.456	-0.172	-0.234

	x	y	z	Total
	2.116	-4.320	0.000	4.810
CHELPG	2.109	-4.262	0.000	4.755
AIM
ESP	2.129	-4.298	0.000	4.797

	x	y	z
x	7.798	-1.853	0.000
y	-1.853	12.470	0.000
z	0.000	0.000	5.042

<r²>	227.795
(<r²>)^1/2	15.093

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

using model chemistry: B3LYP/6-31G*

States and conformations

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