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	hartrees
Energy at 0K	-249.367640
Energy at 298.15K	-249.374444
Nuclear repulsion energy	196.059810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3072	2.08
2	A'	3185	3047	7.42
3	A'	3147	3010	22.42
4	A'	3064	2931	17.16
5	A'	3031	2900	16.16
6	A'	2353	2251	28.47
7	A'	1720	1645	28.48
8	A'	1532	1466	5.83
9	A'	1488	1424	12.18
10	A'	1442	1379	6.89
11	A'	1396	1336	8.13
12	A'	1345	1287	1.33
13	A'	1307	1250	2.25
14	A'	1125	1076	3.08
15	A'	1081	1035	4.55
16	A'	1000	956	1.90
17	A'	910	871	4.30
18	A'	580	555	0.62
19	A'	511	488	0.07
20	A'	259	248	1.37
21	A'	147	140	4.08
22	A"	3139	3003	24.90
23	A"	3057	2925	10.16
24	A"	1527	1461	8.79
25	A"	1300	1244	0.10
26	A"	1110	1062	1.32
27	A"	1003	960	30.23
28	A"	854	817	9.68
29	A"	740	708	0.49
30	A"	496	474	6.70
31	A"	281	269	0.01
32	A"	180	172	0.02
33	A"	124	119	3.75

Atom	x (Å)	y (Å)	z (Å)
N1	-1.475	2.793	0.000
C2	-0.821	1.830	0.000
H3	1.073	0.837	0.000
C4	0.000	0.664	0.000
H5	-1.598	-0.686	0.000
C6	-0.513	-0.577	0.000
H7	-0.046	-2.442	0.871
H8	-0.046	-2.442	-0.871
C9	0.274	-1.849	0.000
H10	2.270	-2.687	0.000
H11	2.142	-1.163	-0.887
H12	2.142	-1.163	0.887
C13	1.791	-1.703	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1642	3.2125	2.5900	3.4812	3.5042	5.4959	5.4959	4.9611	6.6374	5.4335	5.4335	5.5571
C2	1.1642		2.1387	1.4259	2.6331	2.4261	4.4280	4.4280	3.8388	5.4732	4.3042	4.3042	4.3936
H3	3.2125	2.1387		1.0872	3.0746	2.1251	3.5724	3.5724	2.8026	3.7217	2.4353	2.4353	2.6393
C4	2.5900	1.4259	1.0872		2.0916	1.3427	3.2260	3.2260	2.5284	4.0475	2.9521	2.9521	2.9683
H5	3.4812	2.6331	3.0746	2.0916		1.0896	2.4996	2.4996	2.2039	4.3543	3.8728	3.8728	3.5381
C6	3.5042	2.4261	2.1251	1.3427	1.0896		2.1108	2.1108	1.4968	3.4928	2.8605	2.8605	2.5652
H7	5.4959	4.4280	3.5724	3.2260	2.4996	2.1108		1.7413	1.1008	2.4861	3.0841	2.5343	2.1634
H8	5.4959	4.4280	3.5724	3.2260	2.4996	2.1108	1.7413		1.1008	2.4861	2.5343	3.0841	2.1634
C9	4.9611	3.8388	2.8026	2.5284	2.2039	1.4968	1.1008	1.1008		2.1640	2.1784	2.1784	1.5240
H10	6.6374	5.4732	3.7217	4.0475	4.3543	3.4928	2.4861	2.4861	2.1640		1.7678	1.7678	1.0945
H11	5.4335	4.3042	2.4353	2.9521	3.8728	2.8605	3.0841	2.5343	2.1784	1.7678		1.7741	1.0958
H12	5.4335	4.3042	2.4353	2.9521	3.8728	2.8605	2.5343	3.0841	2.1784	1.7678	1.7741		1.0958
C13	5.5571	4.3936	2.6393	2.9683	3.5381	2.5652	2.1634	2.1634	1.5240	1.0945	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.030	C2	C4	H3	116.002
C2	C4	C6	122.368	H3	C4	C6	121.630
C4	C6	H5	118.242	C4	C6	C9	125.764
H5	C6	C9	115.994	C6	C9	H7	107.727
C6	C9	H8	107.727	C6	C9	C13	116.237
H7	C9	H8	104.538	H7	C9	C13	109.970
H8	C9	C13	109.970	C9	C13	H10	110.392
C9	C13	H11	111.461	C9	C13	H12	111.461
H10	C13	H11	107.631	H10	C13	H12	107.631
H11	C13	H12	108.100

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	N	-0.492	-0.455
2	C	0.322	0.411
3	H	0.208	0.196
4	C	-0.181	-0.338
5	H	0.191	0.122
6	C	-0.092	-0.078
7	H	0.193	0.025
8	H	0.193	0.025
9	C	-0.362	0.131
10	H	0.183	0.081
11	H	0.182	0.083
12	H	0.182	0.083
13	C	-0.527	-0.287

	x	y	z	Total
	2.147	-4.374	0.000	4.873
CHELPG
AIM
ESP	2.159	-4.347	0.000	4.853

<r²>	226.662
(<r²>)^1/2	15.055

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

using model chemistry: B3PW91/6-31G*

States and conformations

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