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	hartrees
Energy at 0K	-249.350132
Energy at 298.15K	-249.356902
Nuclear repulsion energy	196.699819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3071	2.46
2	A'	3193	3048	6.49
3	A'	3159	3016	20.74
4	A'	3068	2929	16.49
5	A'	3043	2906	13.85
6	A'	2367	2260	27.20
7	A'	1729	1651	27.22
8	A'	1508	1440	5.40
9	A'	1468	1402	11.59
10	A'	1420	1356	7.51
11	A'	1382	1319	7.63
12	A'	1346	1285	0.09
13	A'	1315	1256	2.52
14	A'	1118	1068	4.30
15	A'	1080	1031	4.08
16	A'	992	947	1.79
17	A'	913	871	4.40
18	A'	577	551	0.67
19	A'	511	488	0.05
20	A'	263	251	1.43
21	A'	149	143	4.23
22	A"	3146	3004	23.23
23	A"	3072	2933	8.48
24	A"	1497	1430	8.43
25	A"	1286	1228	0.14
26	A"	1100	1050	1.33
27	A"	1002	956	28.45
28	A"	852	813	8.42
29	A"	735	702	0.60
30	A"	495	473	6.59
31	A"	251	240	0.01
32	A"	170	162	0.22
33	A"	126	120	3.47

Atom	x (Å)	y (Å)	z (Å)
N1	-1.464	2.786	0.000
C2	-0.814	1.822	0.000
H3	1.073	0.819	0.000
C4	0.000	0.654	0.000
H5	-1.600	-0.687	0.000
C6	-0.518	-0.581	0.000
H7	-0.043	-2.440	0.868
H8	-0.043	-2.440	-0.868
C9	0.273	-1.848	0.000
H10	2.276	-2.657	0.000
H11	2.123	-1.138	-0.884
H12	2.123	-1.138	0.884
C13	1.783	-1.684	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1622	3.2101	2.5863	3.4758	3.4976	5.4852	5.4852	4.9486	6.6042	5.3899	5.3899	5.5247
C2	1.1622		2.1372	1.4242	2.6298	2.4219	4.4181	4.4181	3.8278	5.4420	4.2634	4.2634	4.3634
H3	3.2101	2.1372		1.0852	3.0677	2.1189	3.5527	3.5527	2.7840	3.6783	2.3908	2.3908	2.6013
C4	2.5863	1.4242	1.0852		2.0878	1.3394	3.2142	3.2142	2.5167	4.0179	2.9159	2.9159	2.9401
H5	3.4758	2.6298	3.0677	2.0878		1.0873	2.5001	2.5001	2.2031	4.3476	3.8533	3.8533	3.5268
C6	3.4976	2.4219	2.1189	1.3394	1.0873		2.1061	2.1061	1.4930	3.4805	2.8404	2.8404	2.5515
H7	5.4852	4.4181	3.5527	3.2142	2.5001	2.1061		1.7367	1.0978	2.4859	3.0759	2.5279	2.1594
H8	5.4852	4.4181	3.5527	3.2142	2.5001	2.1061	1.7367		1.0978	2.4859	2.5279	3.0759	2.1594
C9	4.9486	3.8278	2.7840	2.5167	2.2031	1.4930	1.0978	1.0978		2.1605	2.1703	2.1703	1.5194
H10	6.6042	5.4420	3.6783	4.0179	4.3476	3.4805	2.4859	2.4859	2.1605		1.7641	1.7641	1.0911
H11	5.3899	4.2634	2.3908	2.9159	3.8533	2.8404	3.0759	2.5279	2.1703	1.7641		1.7683	1.0930
H12	5.3899	4.2634	2.3908	2.9159	3.8533	2.8404	2.5279	3.0759	2.1703	1.7641	1.7683		1.0930
C13	5.5247	4.3634	2.6013	2.9401	3.5268	2.5515	2.1594	2.1594	1.5194	1.0911	1.0930	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.124	C2	C4	H3	116.141
C2	C4	C6	122.380	H3	C4	C6	121.479
C4	C6	H5	118.341	C4	C6	C9	125.285
H5	C6	C9	116.374	C6	C9	H7	107.788
C6	C9	H8	107.788	C6	C9	C13	115.765
H7	C9	H8	104.560	H7	C9	C13	110.156
H8	C9	C13	110.156	C9	C13	H10	110.635
C9	C13	H11	111.302	C9	C13	H12	111.302
H10	C13	H11	107.737	H10	C13	H12	107.737
H11	C13	H12	107.973

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

using model chemistry: B1B95/6-31G**

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	N	-0.467
2	C	0.279
3	H	0.155
4	C	-0.114
5	H	0.141
6	C	-0.048
7	H	0.148
8	H	0.148
9	C	-0.266
10	H	0.133
11	H	0.135
12	H	0.135
13	C	-0.379

	x	y	z	Total
	2.116	-4.339	0.000	4.827
CHELPG
AIM
ESP

	x	y	z
x	7.883	-1.860	0.000
y	-1.860	12.470	0.000
z	0.000	0.000	5.102

<r²>	224.790
(<r²>)^1/2	14.993

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

using model chemistry: B1B95/6-31G**

States and conformations

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