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	hartrees
Energy at 0K	-249.394038
Energy at 298.15K	-249.400863
Nuclear repulsion energy	197.078549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3064	3.32
2	A'	3175	3044	8.15
3	A'	3137	3007	27.64
4	A'	3056	2929	20.39
5	A'	3032	2907	17.12
6	A'	2357	2259	27.10
7	A'	1722	1650	27.38
8	A'	1516	1453	6.82
9	A'	1474	1413	14.97
10	A'	1425	1366	9.03
11	A'	1387	1330	6.39
12	A'	1349	1293	0.45
13	A'	1320	1265	2.78
14	A'	1120	1073	3.62
15	A'	1079	1034	4.34
16	A'	992	951	1.88
17	A'	911	874	4.84
18	A'	580	556	0.56
19	A'	516	495	0.03
20	A'	262	251	1.40
21	A'	149	143	4.01
22	A"	3126	2997	31.41
23	A"	3053	2927	9.89
24	A"	1511	1448	11.19
25	A"	1296	1243	0.21
26	A"	1105	1059	1.59
27	A"	999	957	36.50
28	A"	852	817	8.88
29	A"	735	705	0.45
30	A"	498	477	5.60
31	A"	266	255	0.02
32	A"	179	172	0.22
33	A"	128	123	3.24

Atom	x (Å)	y (Å)	z (Å)
N1	-1.450	2.784	0.000
C2	-0.808	1.825	0.000
H3	1.072	0.819	0.000
C4	0.000	0.656	0.000
H5	-1.600	-0.679	0.000
C6	-0.518	-0.575	0.000
H7	-0.055	-2.435	0.866
H8	-0.055	-2.435	-0.866
C9	0.265	-1.844	0.000
H10	2.259	-2.669	0.000
H11	2.124	-1.153	-0.883
H12	2.124	-1.153	0.883
C13	1.775	-1.692	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1544	3.1971	2.5753	3.4665	3.4863	5.4717	5.4717	4.9355	6.5945	5.3898	5.3898	5.5166
C2	1.1544		2.1320	1.4210	2.6262	2.4176	4.4120	4.4120	3.8222	5.4402	4.2708	4.2708	4.3631
H3	3.1971	2.1320		1.0845	3.0635	2.1153	3.5513	3.5513	2.7826	3.6842	2.4029	2.4029	2.6075
C4	2.5753	1.4210	1.0845		2.0837	1.3358	3.2106	3.2106	2.5136	4.0192	2.9259	2.9259	2.9430
H5	3.4665	2.6262	3.0635	2.0837		1.0866	2.4946	2.4946	2.1989	4.3417	3.8564	3.8564	3.5235
C6	3.4863	2.4176	2.1153	1.3358	1.0866		2.1035	2.1035	1.4909	3.4778	2.8451	2.8451	2.5505
H7	5.4717	4.4120	3.5513	3.2106	2.4946	2.1035		1.7330	1.0967	2.4816	3.0744	2.5282	2.1565
H8	5.4717	4.4120	3.5513	3.2106	2.4946	2.1035	1.7330		1.0967	2.4816	2.5282	3.0744	2.1565
C9	4.9355	3.8222	2.7826	2.5136	2.1989	1.4909	1.0967	1.0967		2.1578	2.1709	2.1709	1.5174
H10	6.5945	5.4402	3.6842	4.0192	4.3417	3.4778	2.4816	2.4816	2.1578		1.7595	1.7595	1.0901
H11	5.3898	4.2708	2.4029	2.9259	3.8564	2.8451	3.0744	2.5282	2.1709	1.7595		1.7658	1.0919
H12	5.3898	4.2708	2.4029	2.9259	3.8564	2.8451	2.5282	3.0744	2.1709	1.7595	1.7658		1.0919
C13	5.5166	4.3631	2.6075	2.9430	3.5235	2.5505	2.1565	2.1565	1.5174	1.0901	1.0919	1.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.144	C2	C4	H3	115.977
C2	C4	C6	122.519	H3	C4	C6	121.504
C4	C6	H5	118.309	C4	C6	C9	125.464
H5	C6	C9	116.228	C6	C9	H7	107.792
C6	C9	H8	107.792	C6	C9	C13	115.954
H7	C9	H8	104.383	H7	C9	C13	110.128
H8	C9	C13	110.128	C9	C13	H10	110.622
C9	C13	H11	111.568	C9	C13	H12	111.568
H10	C13	H11	107.484	H10	C13	H12	107.484
H11	C13	H12	107.924

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

using model chemistry: B1B95/6-311G*

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	-0.259
2	C	0.099
3	H	0.249
4	C	-0.226
5	H	0.231
6	C	-0.132
7	H	0.242
8	H	0.242
9	C	-0.450
10	H	0.235
11	H	0.233
12	H	0.233
13	C	-0.697

	x	y	z	Total
	2.096	-4.366	0.000	4.843
CHELPG
AIM
ESP

	x	y	z
x	8.256	-1.809	0.000
y	-1.809	12.793	0.000
z	0.000	0.000	5.583

<r²>	224.280
(<r²>)^1/2	14.976

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

using model chemistry: B1B95/6-311G*

States and conformations

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