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	hartrees
Energy at 0K	-248.099108
Energy at 298.15K	-248.105931
Nuclear repulsion energy	193.762312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3061	16.05
2	A	3145	3034	17.51
3	A	3118	3009	5.56
4	A	3089	2981	1.62
5	A	3084	2976	16.76
6	A	3043	2936	5.93
7	A	3040	2934	18.41
8	A	2349	2267	3.11
9	A	1743	1682	0.88
10	A	1556	1501	11.46
11	A	1550	1495	9.64
12	A	1518	1465	14.58
13	A	1466	1414	4.80
14	A	1395	1346	1.98
15	A	1371	1323	1.10
16	A	1351	1303	1.42
17	A	1286	1240	0.25
18	A	1155	1114	2.02
19	A	1109	1070	0.53
20	A	1053	1016	1.05
21	A	1014	979	41.70
22	A	990	955	11.60
23	A	946	913	3.08
24	A	905	873	2.40
25	A	787	760	0.66
26	A	614	593	1.74
27	A	463	447	0.49
28	A	447	431	0.04
29	A	316	305	1.27
30	A	271	262	4.12
31	A	204	197	1.28
32	A	146	141	2.63
33	A	69	67	1.61

Atom	x (Å)	y (Å)	z (Å)
H1	3.614	0.266	0.045
H2	3.065	-1.205	-0.767
H3	2.740	-0.979	0.967
C4	2.799	-0.467	0.001
H5	1.460	0.736	-1.291
C6	1.491	0.205	-0.339
H7	0.411	-0.347	1.382
C8	0.407	0.185	0.433
C9	-0.898	0.880	0.073
N10	-2.872	-0.842	-0.144
C11	-2.005	-0.072	-0.051
H12	-0.785	1.421	-0.875
H13	-1.161	1.617	0.845

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7679	1.7786	1.0977	2.5773	2.1581	3.5240	3.2314	4.5532	6.5826	5.6293	4.6395	5.0263
H2	1.7679		1.7779	1.0976	2.5724	2.1559	3.5208	3.2308	4.5563	5.9809	5.2440	4.6614	5.3315
H3	1.7786	1.7779		1.0944	3.1104	2.1606	2.4488	2.6616	4.1825	5.7231	4.9371	4.6452	4.6881
C4	1.0977	1.0976	1.0944		2.2152	1.5091	2.7605	2.5165	3.9351	5.6849	4.8198	4.1440	4.5539
H5	2.5773	2.5724	3.1104	2.2152		1.0897	3.0682	2.0940	2.7275	4.7508	3.7671	2.3835	3.4939
C6	2.1581	2.1559	2.1606	1.5091	1.0897		2.1055	1.3316	2.5166	4.4912	3.5184	2.6353	3.2299
H7	3.5240	3.5208	2.4488	2.7605	3.0682	2.1055		1.0873	2.2213	3.6546	2.8226	3.1064	2.5729
C8	3.2314	3.2308	2.6616	2.5165	2.0940	1.3316	1.0873		1.5219	3.4840	2.4729	2.1587	2.1635
C9	4.5532	4.5563	4.1825	3.9351	2.7275	2.5166	2.2213	1.5219		2.6289	1.4651	1.0969	1.0993
N10	6.5826	5.9809	5.7231	5.6849	4.7508	4.4912	3.6546	3.4840	2.6289		1.1639	3.1641	3.1550
C11	5.6293	5.2440	4.9371	4.8198	3.7671	3.5184	2.8226	2.4729	1.4651	1.1639		2.0962	2.0897
H12	4.6395	4.6614	4.6452	4.1440	2.3835	2.6353	3.1064	2.1587	1.0969	3.1641	2.0962		1.7715
H13	5.0263	5.3315	4.6881	4.5539	3.4939	3.2299	2.5729	2.1635	1.0993	3.1550	2.0897	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.282	H1	C4	H3	108.462
H1	C4	C6	110.780	H2	C4	H3	108.409
H2	C4	C6	110.605	H3	C4	C6	111.176
C4	C6	H5	116.012	C4	C6	C8	124.601
H5	C6	C8	119.387	C6	C8	H7	120.681
C6	C8	C9	123.613	H7	C8	C9	115.707
C8	C9	C11	111.749	C8	C9	H12	109.974
C8	C9	H13	110.210	C9	C11	N10	179.055
C11	C9	H12	108.959	C11	C9	H13	108.307
H12	C9	H13	107.529

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

using model chemistry: B3LYP/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	H	0.207
2	H	0.211
3	H	0.202
4	C	-0.602
5	H	0.184
6	C	-0.153
7	H	0.197
8	C	-0.131
9	C	-0.509
10	N	-0.477
11	C	0.361
12	H	0.252
13	H	0.259

	x	y	z	Total
	3.308	2.125	0.217	3.938
CHELPG
AIM
ESP

	x	y	z
x	10.668	0.323	-0.897
y	0.323	5.941	-0.365
z	-0.897	-0.365	5.981

<r²>	234.258
(<r²>)^1/2	15.305

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

using model chemistry: B3LYP/3-21G

States and conformations

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