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	hartrees
Energy at 0K	-247.982612
Energy at 298.15K	-247.989285
Nuclear repulsion energy	192.238843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3072	20.32
2	A	3060	3044	21.44
3	A	3037	3021	4.64
4	A	3003	2986	2.86
5	A	2999	2983	18.71
6	A	2961	2945	21.56
7	A	2957	2941	7.72
8	A	2246	2233	2.02
9	A	1677	1668	0.94
10	A	1520	1512	9.97
11	A	1514	1506	8.31
12	A	1482	1473	12.35
13	A	1426	1418	3.17
14	A	1356	1348	2.02
15	A	1334	1326	1.46
16	A	1309	1302	2.22
17	A	1249	1242	0.26
18	A	1119	1113	1.99
19	A	1072	1067	0.58
20	A	1012	1007	1.36
21	A	978	973	35.32
22	A	960	955	11.64
23	A	908	903	2.74
24	A	872	867	1.87
25	A	752	748	0.51
26	A	593	590	2.06
27	A	448	445	0.39
28	A	432	430	0.06
29	A	305	303	1.11
30	A	262	260	3.79
31	A	202	201	1.31
32	A	142	141	2.42
33	A	67	67	1.47

Atom	x (Å)	y (Å)	z (Å)
H1	3.641	0.269	0.043
H2	3.090	-1.214	-0.771
H3	2.763	-0.984	0.974
C4	2.821	-0.471	0.001
H5	1.473	0.737	-1.301
C6	1.504	0.204	-0.342
H7	0.414	-0.347	1.393
C8	0.410	0.186	0.437
C9	-0.905	0.887	0.073
N10	-2.897	-0.849	-0.144
C11	-2.021	-0.070	-0.051
H12	-0.789	1.430	-0.882
H13	-1.169	1.631	0.849

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7791	1.7910	1.1053	2.5939	2.1729	3.5517	3.2557	4.5876	6.6353	5.6726	4.6726	5.0638
H2	1.7791		1.7904	1.1052	2.5889	2.1705	3.5489	3.2557	4.5913	6.0301	5.2860	4.6958	5.3716
H3	1.7910	1.7904		1.1015	3.1310	2.1750	2.4698	2.6822	4.2149	5.7705	4.9769	4.6791	4.7238
C4	1.1053	1.1052	1.1015		2.2297	1.5192	2.7827	2.5359	3.9655	5.7316	4.8580	4.1744	4.5882
H5	2.5939	2.5889	3.1310	2.2297		1.0973	3.0903	2.1095	2.7492	4.7900	3.7965	2.4023	3.5211
C6	2.1729	2.1705	2.1750	1.5192	1.0973		2.1215	1.3424	2.5372	4.5290	3.5468	2.6556	3.2553
H7	3.5517	3.5489	2.4698	2.7827	3.0903	2.1215		1.0946	2.2368	3.6843	2.8440	3.1274	2.5904
C8	3.2557	3.2557	2.6822	2.5359	2.1095	1.3424	1.0946		1.5337	3.5137	2.4926	2.1739	2.1794
C9	4.5876	4.5913	4.2149	3.9655	2.7492	2.5372	2.2368	1.5337		2.6516	1.4753	1.1045	1.1072
N10	6.6353	6.0301	5.7705	5.7316	4.7900	4.5290	3.6843	3.5137	2.6516		1.1764	3.1911	3.1813
C11	5.6726	5.2860	4.9769	4.8580	3.7965	3.5468	2.8440	2.4926	1.4753	1.1764		2.1112	2.1040
H12	4.6726	4.6958	4.6791	4.1744	2.4023	2.6556	3.1274	2.1739	1.1045	3.1911	2.1112		1.7839
H13	5.0638	5.3716	4.7238	4.5882	3.5211	3.2553	2.5904	2.1794	1.1072	3.1813	2.1040	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.189	H1	C4	H3	108.500
H1	C4	C6	110.786	H2	C4	H3	108.450
H2	C4	C6	110.600	H3	C4	C6	111.187
C4	C6	H5	115.969	C4	C6	C8	124.681
H5	C6	C8	119.350	C6	C8	H7	120.695
C6	C8	C9	123.668	H7	C8	C9	115.637
C8	C9	C11	111.849	C8	C9	H12	109.905
C8	C9	H13	110.184	C9	C11	N10	178.906
C11	C9	H12	108.989	C11	C9	H13	108.274
H12	C9	H13	107.524

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: BLYP/3-21G

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	H	0.195
2	H	0.198
3	H	0.190
4	C	-0.568
5	H	0.165
6	C	-0.131
7	H	0.176
8	C	-0.109
9	C	-0.484
10	N	-0.463
11	C	0.355
12	H	0.235
13	H	0.242

	x	y	z	Total
	3.247	2.047	0.214	3.845
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	237.591
(<r²>)^1/2	15.414

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)