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	hartrees
Energy at 0K	-249.563213
Energy at 298.15K	-249.570052
HF Energy	-249.563213
Nuclear repulsion energy	196.578526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3072	1.78
2	A'	3147	3045	5.28
3	A'	3100	2999	23.68
4	A'	3033	2934	17.29
5	A'	3001	2903	14.68
6	A'	2327	2251	35.31
7	A'	1691	1637	29.21
8	A'	1508	1459	5.04
9	A'	1464	1416	14.68
10	A'	1421	1375	4.79
11	A'	1386	1341	6.76
12	A'	1340	1297	2.54
13	A'	1302	1260	1.76
14	A'	1109	1073	1.99
15	A'	1066	1032	5.75
16	A'	988	956	1.28
17	A'	892	863	4.55
18	A'	579	560	0.64
19	A'	514	497	0.05
20	A'	259	251	1.50
21	A'	149	144	4.45
22	A"	3091	2991	23.81
23	A"	3014	2916	7.23
24	A"	1502	1454	7.99
25	A"	1292	1250	0.29
26	A"	1109	1073	1.79
27	A"	1002	969	31.62
28	A"	861	833	7.49
29	A"	741	717	0.48
30	A"	490	474	5.11
31	A"	271	262	0.00
32	A"	177	171	0.04
33	A"	127	123	3.83

Atom	x (Å)	y (Å)	z (Å)
N1	-1.434	2.806	0.000
C2	-0.821	1.832	0.000
H3	1.066	0.842	0.000
C4	0.000	0.662	0.000
H5	-1.596	-0.674	0.000
C6	-0.517	-0.568	0.000
H7	-0.067	-2.432	0.868
H8	-0.067	-2.432	-0.868
C9	0.258	-1.850	0.000
H10	2.241	-2.706	0.000
H11	2.134	-1.187	-0.883
H12	2.134	-1.187	0.883
C13	1.779	-1.720	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1511	3.1798	2.5793	3.4842	3.4967	5.4827	5.4827	4.9540	6.6250	5.4276	5.4276	5.5500
C2	1.1511		2.1314	1.4290	2.6233	2.4192	4.4162	4.4162	3.8366	5.4744	4.3160	4.3160	4.4012
H3	3.1798	2.1314		1.0815	3.0643	2.1203	3.5718	3.5718	2.8106	3.7372	2.4570	2.4570	2.6585
C4	2.5793	1.4290	1.0815		2.0820	1.3346	3.2145	3.2145	2.5254	4.0457	2.9589	2.9589	2.9726
H5	3.4842	2.6233	3.0643	2.0820		1.0846	2.4864	2.4864	2.1957	4.3424	3.8679	3.8679	3.5333
C6	3.4967	2.4192	2.1203	1.3346	1.0846		2.1048	2.1048	1.4978	3.4897	2.8621	2.8621	2.5683
H7	5.4827	4.4162	3.5718	3.2145	2.4864	2.1048		1.7363	1.0947	2.4816	3.0761	2.5291	2.1608
H8	5.4827	4.4162	3.5718	3.2145	2.4864	2.1048	1.7363		1.0947	2.4816	2.5291	3.0761	2.1608
C9	4.9540	3.8366	2.8106	2.5254	2.1957	1.4978	1.0947	1.0947		2.1602	2.1769	2.1769	1.5263
H10	6.6250	5.4744	3.7372	4.0457	4.3424	3.4897	2.4816	2.4816	2.1602		1.7599	1.7599	1.0895
H11	5.4276	4.3160	2.4570	2.9589	3.8679	2.8621	3.0761	2.5291	2.1769	1.7599		1.7658	1.0905
H12	5.4276	4.3160	2.4570	2.9589	3.8679	2.8621	2.5291	3.0761	2.1769	1.7599	1.7658		1.0905
C13	5.5500	4.4012	2.6585	2.9726	3.5333	2.5683	2.1608	2.1608	1.5263	1.0895	1.0905	1.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	177.105	C2	C4	H3	115.510
C2	C4	C6	122.138	H3	C4	C6	122.352
C4	C6	H5	118.404	C4	C6	C9	126.050
H5	C6	C9	115.547	C6	C9	H7	107.536
C6	C9	H8	107.536	C6	C9	C13	116.256
H7	C9	H8	104.946	H7	C9	C13	109.967
H8	C9	C13	109.967	C9	C13	H10	110.225
C9	C13	H11	111.501	C9	C13	H12	111.501
H10	C13	H11	107.666	H10	C13	H12	107.666
H11	C13	H12	108.119

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.695
2	C	0.507
3	H	0.120
4	C	0.256
5	H	0.056
6	C	-0.514
7	H	0.187
8	H	0.187
9	C	-0.008
10	H	0.131
11	H	0.199
12	H	0.199
13	C	-0.626

	x	y	z	Total
	2.215	-4.577	0.000	5.085
CHELPG
AIM
ESP

	x	y	z
x	9.533	-1.938	0.000
y	-1.938	14.099	0.000
z	0.000	0.000	7.184

<r²>	227.018
(<r²>)^1/2	15.067

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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