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	hartrees
Energy at 0K	-249.359787
Energy at 298.15K	-249.366598
Nuclear repulsion energy	197.058786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3071	2.72
2	A'	3183	3049	5.64
3	A'	3149	3016	19.64
4	A'	3058	2928	15.56
5	A'	3034	2906	12.84
6	A'	2359	2259	26.03
7	A'	1719	1647	28.01
8	A'	1496	1432	4.85
9	A'	1454	1392	11.14
10	A'	1405	1346	6.56
11	A'	1371	1313	8.02
12	A'	1342	1285	0.17
13	A'	1306	1251	2.37
14	A'	1114	1067	3.94
15	A'	1076	1031	4.46
16	A'	983	942	1.20
17	A'	909	870	4.19
18	A'	578	554	0.81
19	A'	513	491	0.06
20	A'	265	253	1.53
21	A'	150	143	4.43
22	A"	3136	3004	20.62
23	A"	3062	2932	6.91
24	A"	1484	1422	7.52
25	A"	1279	1225	0.17
26	A"	1096	1050	1.57
27	A"	1007	964	23.75
28	A"	856	819	6.36
29	A"	735	704	0.68
30	A"	504	482	6.23
31	A"	254	243	0.00
32	A"	179	171	0.22
33	A"	128	123	3.53

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	2.787	0.000
C2	-0.805	1.823	0.000
H3	1.072	0.812	0.000
C4	0.000	0.652	0.000
H5	-1.602	-0.680	0.000
C6	-0.521	-0.578	0.000
H7	-0.056	-2.438	0.868
H8	-0.056	-2.438	-0.868
C9	0.263	-1.847	0.000
H10	2.263	-2.662	0.000
H11	2.114	-1.142	-0.884
H12	2.114	-1.142	0.884
C13	1.773	-1.687	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1571	3.1995	2.5780	3.4709	3.4897	5.4760	5.4760	4.9386	6.5911	5.3745	5.3745	5.5116
C2	1.1571		2.1320	1.4210	2.6274	2.4179	4.4129	4.4129	3.8222	5.4340	4.2536	4.2536	4.3555
H3	3.1995	2.1320		1.0842	3.0628	2.1142	3.5486	3.5486	2.7796	3.6727	2.3845	2.3845	2.5960
C4	2.5780	1.4210	1.0842		2.0838	1.3357	3.2104	3.2104	2.5127	4.0131	2.9102	2.9102	2.9356
H5	3.4709	2.6274	3.0628	2.0838		1.0865	2.4968	2.4968	2.1999	4.3438	3.8477	3.8477	3.5226
C6	3.4897	2.4179	2.1142	1.3357	1.0865		2.1046	2.1046	1.4912	3.4773	2.8355	2.8355	2.5481
H7	5.4760	4.4129	3.5486	3.2104	2.4968	2.1046		1.7354	1.0975	2.4863	3.0752	2.5278	2.1596
H8	5.4760	4.4129	3.5486	3.2104	2.4968	2.1046	1.7354		1.0975	2.4863	2.5278	3.0752	2.1596
C9	4.9386	3.8222	2.7796	2.5127	2.1999	1.4912	1.0975	1.0975		2.1600	2.1689	2.1689	1.5189
H10	6.5911	5.4340	3.6727	4.0131	4.3438	3.4773	2.4863	2.4863	2.1600		1.7644	1.7644	1.0908
H11	5.3745	4.2536	2.3845	2.9102	3.8477	2.8355	3.0752	2.5278	2.1689	1.7644		1.7675	1.0928
H12	5.3745	4.2536	2.3845	2.9102	3.8477	2.8355	2.5278	3.0752	2.1689	1.7644	1.7675		1.0928
C13	5.5116	4.3555	2.5960	2.9356	3.5226	2.5481	2.1596	2.1596	1.5189	1.0908	1.0928	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.097	C2	C4	H3	116.001
C2	C4	C6	122.567	H3	C4	C6	121.433
C4	C6	H5	118.339	C4	C6	C9	125.372
H5	C6	C9	116.289	C6	C9	H7	107.810
C6	C9	H8	107.810	C6	C9	C13	115.661
H7	C9	H8	104.488	H7	C9	C13	110.223
H8	C9	C13	110.223	C9	C13	H10	110.650
C9	C13	H11	111.245	C9	C13	H12	111.245
H10	C13	H11	107.807	H10	C13	H12	107.807
H11	C13	H12	107.937

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.338
2	C	0.285
3	H	0.146
4	C	-0.224
5	H	0.136
6	C	-0.036
7	H	0.142
8	H	0.142
9	C	-0.250
10	H	0.136
11	H	0.141
12	H	0.141
13	C	-0.419

	x	y	z	Total
	2.099	-4.344	0.000	4.824
CHELPG
AIM
ESP

	x	y	z
x	8.148	-1.833	0.000
y	-1.833	12.640	0.000
z	0.000	0.000	5.532

<r²>	223.976
(<r²>)^1/2	14.966

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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