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	hartrees
Energy at 0K	-248.099108
Energy at 298.15K	-248.105916
Nuclear repulsion energy	193.762435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3052	15.92
2	A	3145	3025	17.40
3	A	3118	3000	5.68
4	A	3089	2972	1.62
5	A	3084	2967	16.57
6	A	3043	2928	6.20
7	A	3040	2925	17.80
8	A	2349	2260	3.09
9	A	1743	1677	0.88
10	A	1556	1497	11.46
11	A	1550	1491	9.63
12	A	1518	1461	14.63
13	A	1466	1410	4.81
14	A	1395	1342	1.99
15	A	1371	1319	1.10
16	A	1351	1299	1.43
17	A	1286	1237	0.25
18	A	1155	1111	2.03
19	A	1109	1067	0.52
20	A	1053	1013	1.06
21	A	1014	976	41.70
22	A	990	952	11.65
23	A	946	910	3.05
24	A	905	870	2.39
25	A	787	757	0.65
26	A	614	591	1.75
27	A	463	446	0.49
28	A	447	430	0.04
29	A	316	304	1.25
30	A	271	261	4.11
31	A	204	196	1.28
32	A	146	140	2.63
33	A	69	66	1.62

Atom	x (Å)	y (Å)	z (Å)
H1	3.614	0.266	0.043
H2	3.064	-1.206	-0.766
H3	2.741	-0.977	0.967
C4	2.798	-0.467	0.001
H5	1.460	0.735	-1.291
C6	1.491	0.204	-0.340
H7	0.412	-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	-0.071	-0.051
H12	-0.785	1.421	-0.875
H13	-1.161	1.618	0.845

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7679	1.7785	1.0977	2.5768	2.1581	3.5246	3.2318	4.5534	6.5826	5.6294	4.6394	5.0268
H2	1.7679		1.7779	1.0976	2.5732	2.1559	3.5199	3.2304	4.5560	5.9800	5.2434	4.6615	5.3314
H3	1.7785	1.7779		1.0944	3.1104	2.1606	2.4487	2.6616	4.1825	5.7235	4.9375	4.6451	4.6878
C4	1.0977	1.0976	1.0944		2.2153	1.5091	2.7604	2.5165	3.9351	5.6848	4.8197	4.1440	4.5539
H5	2.5768	2.5732	3.1104	2.2153		1.0897	3.0682	2.0940	2.7274	4.7506	3.7670	2.3833	3.4940
C6	2.1581	2.1559	2.1606	1.5091	1.0897		2.1055	1.3317	2.5166	4.4910	3.5183	2.6353	3.2300
H7	3.5246	3.5199	2.4487	2.7604	3.0682	2.1055		1.0873	2.2214	3.6546	2.8227	3.1064	2.5729
C8	3.2318	3.2304	2.6616	2.5165	2.0940	1.3317	1.0873		1.5219	3.4839	2.4729	2.1587	2.1636
C9	4.5534	4.5560	4.1825	3.9351	2.7274	2.5166	2.2214	1.5219		2.6289	1.4651	1.0970	1.0993
N10	6.5826	5.9800	5.7235	5.6848	4.7506	4.4910	3.6546	3.4839	2.6289		1.1639	3.1642	3.1550
C11	5.6294	5.2434	4.9375	4.8197	3.7670	3.5183	2.8227	2.4729	1.4651	1.1639		2.0963	2.0897
H12	4.6394	4.6615	4.6451	4.1440	2.3833	2.6353	3.1064	2.1587	1.0970	3.1642	2.0963		1.7715
H13	5.0268	5.3314	4.6878	4.5539	3.4940	3.2300	2.5729	2.1636	1.0993	3.1550	2.0897	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.288	H1	C4	H3	108.456
H1	C4	C6	110.778	H2	C4	H3	108.408
H2	C4	C6	110.608	H3	C4	C6	111.177
C4	C6	H5	116.019	C4	C6	C8	124.595
H5	C6	C8	119.386	C6	C8	H7	120.680
C6	C8	C9	123.609	H7	C8	C9	115.711
C8	C9	C11	111.746	C8	C9	H12	109.970
C8	C9	H13	110.213	C9	C11	N10	179.049
C11	C9	H12	108.962	C11	C9	H13	108.309
H12	C9	H13	107.528

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	2.126	0.217	3.938
CHELPG
AIM
ESP

	x	y	z
x	10.663	0.324	-0.896
y	0.324	5.939	-0.364
z	-0.896	-0.364	5.982

<r²>	234.251
(<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)