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	hartrees
Energy at 0K	-249.525627
Energy at 298.15K	-249.532471
Nuclear repulsion energy	196.174683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3071	3.55
2	A'	3151	3045	8.96
3	A'	3106	3001	31.52
4	A'	3038	2936	20.87
5	A'	3008	2907	19.46
6	A'	2335	2257	26.22
7	A'	1700	1643	27.13
8	A'	1526	1475	6.52
9	A'	1482	1432	13.79
10	A'	1435	1386	7.15
11	A'	1393	1346	6.67
12	A'	1345	1300	1.84
13	A'	1311	1267	2.57
14	A'	1114	1077	1.70
15	A'	1070	1034	5.20
16	A'	993	960	1.96
17	A'	895	865	4.23
18	A'	580	561	0.46
19	A'	516	498	0.03
20	A'	262	253	1.32
21	A'	149	144	4.01
22	A"	3099	2994	35.05
23	A"	3022	2920	12.62
24	A"	1523	1472	10.01
25	A"	1303	1259	0.21
26	A"	1113	1075	1.46
27	A"	1001	967	35.82
28	A"	857	828	8.69
29	A"	742	717	0.34
30	A"	497	480	5.37
31	A"	284	274	0.00
32	A"	181	175	0.06
33	A"	125	121	3.57

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	2.803	0.000
C2	-0.808	1.841	0.000
H3	1.073	0.833	0.000
C4	0.000	0.667	0.000
H5	-1.601	-0.671	0.000
C6	-0.518	-0.568	0.000
H7	-0.068	-2.439	0.868
H8	-0.068	-2.439	-0.868
C9	0.258	-1.850	0.000
H10	2.245	-2.713	0.000
H11	2.142	-1.193	-0.884
H12	2.142	-1.193	0.884
C13	1.781	-1.725	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1558	3.1994	2.5806	3.4775	3.4965	5.4894	5.4894	4.9564	6.6384	5.4445	5.4445	5.5611
C2	1.1558		2.1334	1.4248	2.6345	2.4258	4.4291	4.4291	3.8421	5.4826	4.3231	4.3231	4.4061
H3	3.1994	2.1334		1.0853	3.0680	2.1195	3.5723	3.5723	2.8043	3.7352	2.4559	2.4559	2.6541
C4	2.5806	1.4248	1.0853		2.0871	1.3391	3.2259	3.2259	2.5308	4.0579	2.9717	2.9717	2.9819
H5	3.4775	2.6345	3.0680	2.0871		1.0881	2.4954	2.4954	2.2019	4.3543	3.8815	3.8815	3.5420
C6	3.4965	2.4258	2.1195	1.3391	1.0881		2.1113	2.1113	1.4994	3.4981	2.8722	2.8722	2.5734
H7	5.4894	4.4291	3.5723	3.2259	2.4954	2.1113		1.7361	1.0985	2.4857	3.0837	2.5374	2.1638
H8	5.4894	4.4291	3.5723	3.2259	2.4954	2.1113	1.7361		1.0985	2.4857	2.5374	3.0837	2.1638
C9	4.9564	3.8421	2.8043	2.5308	2.2019	1.4994	1.0985	1.0985		2.1656	2.1823	2.1823	1.5273
H10	6.6384	5.4826	3.7352	4.0579	4.3543	3.4981	2.4857	2.4857	2.1656		1.7618	1.7618	1.0921
H11	5.4445	4.3231	2.4559	2.9717	3.8815	2.8722	3.0837	2.5374	2.1823	1.7618		1.7686	1.0933
H12	5.4445	4.3231	2.4559	2.9717	3.8815	2.8722	2.5374	3.0837	2.1823	1.7618	1.7686		1.0933
C13	5.5611	4.4061	2.6541	2.9819	3.5420	2.5734	2.1638	2.1638	1.5273	1.0921	1.0933	1.0933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.128	C2	C4	H3	115.750
C2	C4	C6	122.695	H3	C4	C6	121.555
C4	C6	H5	118.232	C4	C6	C9	126.050
H5	C6	C9	115.717	C6	C9	H7	107.715
C6	C9	H8	107.715	C6	C9	C13	116.471
H7	C9	H8	104.410	H7	C9	C13	109.911
H8	C9	C13	109.911	C9	C13	H10	110.428
C9	C13	H11	111.687	C9	C13	H12	111.687
H10	C13	H11	107.439	H10	C13	H12	107.439
H11	C13	H12	107.963

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

using model chemistry: B3LYP/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	ESP
1	N	-0.232	-0.467
2	C	0.072	0.432
3	H	0.237	0.201
4	C	-0.212	-0.353
5	H	0.220	0.123
6	C	-0.130	-0.085
7	H	0.227	0.009
8	H	0.227	0.009
9	C	-0.414	0.170
10	H	0.222	0.063
11	H	0.220	0.064
12	H	0.220	0.064
13	C	-0.657	-0.230

	x	y	z	Total
	2.093	-4.370	0.000	4.845
CHELPG
AIM
ESP	2.115	-4.349	0.000	4.836

	x	y	z
x	8.288	-1.800	0.000
y	-1.800	12.906	0.000
z	0.000	0.000	5.613

<r²>	227.523
(<r²>)^1/2	15.084

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

using model chemistry: B3LYP/6-311G*

States and conformations

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