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	hartrees
Energy at 0K	-42.315083
Energy at 298.15K	-42.321600
Nuclear repulsion energy	101.489064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3054	15.20
2	A	3138	3030	42.28
3	A	3121	3014	5.82
4	A	3112	3005	6.75
5	A	3088	2982	32.63
6	A	3052	2947	13.25
7	A	3036	2932	33.36
8	A	2341	2261	14.83
9	A	1740	1680	1.74
10	A	1490	1439	12.63
11	A	1481	1430	10.81
12	A	1463	1412	10.15
13	A	1416	1368	2.62
14	A	1347	1301	1.28
15	A	1326	1280	0.44
16	A	1287	1243	10.61
17	A	1216	1174	0.11
18	A	1129	1091	1.25
19	A	1072	1035	4.25
20	A	1061	1025	4.00
21	A	1013	978	63.63
22	A	940	908	10.95
23	A	922	890	4.62
24	A	890	859	1.52
25	A	770	744	1.04
26	A	553	534	1.91
27	A	440	425	0.24
28	A	360	347	0.06
29	A	287	277	1.04
30	A	259	250	5.54
31	A	202	195	1.35
32	A	134	130	3.31
33	A	71	68	2.12

Atom	x (Å)	y (Å)	z (Å)
H1	3.587	0.296	0.129
H2	3.077	-1.069	-0.888
H3	2.705	-1.079	0.863
C4	2.776	-0.438	-0.031
H5	1.426	0.924	-1.193
C6	1.458	0.263	-0.316
H7	0.339	-0.547	1.311
C8	0.337	0.119	0.441
C9	-0.971	0.849	0.143
N10	-2.996	-0.858	-0.223
C11	-2.107	-0.098	-0.068
H12	-0.872	1.475	-0.759
H13	-1.256	1.512	0.980

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7775	1.7907	1.1059	2.6103	2.1756	3.5581	3.2697	4.5918	6.6926	5.7116	4.6969	5.0651
H2	1.7775		1.7903	1.1059	2.6064	2.1731	3.5510	3.2688	4.5968	6.1127	5.3380	4.6992	5.3781
H3	1.7907	1.7903		1.1022	3.1420	2.1780	2.4659	2.6864	4.2126	5.8070	4.9984	4.6840	4.7337
C4	1.1059	1.1059	1.1022		2.2423	1.5197	2.7847	2.5458	3.9659	5.7900	4.8953	4.1827	4.5912
H5	2.6103	2.6064	3.1420	2.2423		1.0986	3.1011	2.1219	2.7449	4.8649	3.8461	2.4022	3.5007
C6	2.1756	2.1731	2.1780	1.5197	1.0986		2.1349	1.3602	2.5407	4.5934	3.5921	2.6632	3.2564
H7	3.5581	3.5510	2.4659	2.7847	3.1011	2.1349		1.0960	2.2430	3.6838	2.8442	3.1367	2.6251
C8	3.2697	3.2688	2.6864	2.5458	2.1219	1.3602	1.0960		1.5277	3.5360	2.5065	2.1770	2.1835
C9	4.5918	4.5968	4.2126	3.9659	2.7449	2.5407	2.2430	1.5277		2.6732	1.4941	1.1018	1.1049
N10	6.6926	6.1127	5.8070	5.7900	4.8649	4.5934	3.6838	3.5360	2.6732		1.1793	3.2000	3.1763
C11	5.7116	5.3380	4.9984	4.8953	3.8461	3.5921	2.8442	2.5065	1.4941	1.1793		2.1159	2.1011
H12	4.6969	4.6992	4.6840	4.1827	2.4022	2.6632	3.1367	2.1770	1.1018	3.2000	2.1159		1.7807
H13	5.0651	5.3781	4.7337	4.5912	3.5007	3.2564	2.6251	2.1835	1.1049	3.1763	2.1011	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.957	H1	C4	H3	108.377
H1	C4	C6	110.927	H2	C4	H3	108.350
H2	C4	C6	110.734	H3	C4	C6	111.343
C4	C6	H5	116.919	C4	C6	C8	124.158
H5	C6	C8	118.924	C6	C8	H7	120.343
C6	C8	C9	123.124	H7	C8	C9	116.533
C8	C9	C11	112.082	C8	C9	H12	110.727
C8	C9	H13	111.059	C9	C11	N10	179.060
C11	C9	H12	108.247	C11	C9	H13	106.931
H12	C9	H13	107.599

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

using model chemistry: B3LYP/CEP-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	0.153
2	H	0.156
3	H	0.186
4	C	-0.520
5	H	0.294
6	C	-0.232
7	H	0.313
8	C	-0.232
9	C	-0.249
10	N	0.373
11	C	-0.598
12	H	0.191
13	H	0.166

	x	y	z	Total
	3.742	2.332	0.426	4.429
CHELPG
AIM
ESP

	x	y	z
x	12.367	0.601	-0.799
y	0.601	6.971	-0.182
z	-0.799	-0.182	6.500

<r²>	188.207
(<r²>)^1/2	13.719

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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