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	hartrees
Energy at 0K	-249.390737
Energy at 298.15K	-249.397254
HF Energy	-249.390737
Nuclear repulsion energy	194.079325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3050	17.48
2	A	3071	3024	30.53
3	A	3052	3005	3.53
4	A	3020	2974	2.76
5	A	3015	2969	16.24
6	A	2969	2923	31.67
7	A	2968	2923	5.63
8	A	2274	2239	11.33
9	A	1693	1667	2.08
10	A	1460	1438	11.22
11	A	1449	1426	6.56
12	A	1425	1403	8.67
13	A	1384	1363	2.10
14	A	1327	1307	2.53
15	A	1309	1289	0.70
16	A	1273	1253	7.42
17	A	1202	1183	0.14
18	A	1111	1094	0.53
19	A	1048	1032	6.03
20	A	1045	1029	0.70
21	A	973	958	37.56
22	A	936	922	10.07
23	A	917	903	2.12
24	A	879	865	0.95
25	A	750	739	0.56
26	A	558	549	0.72
27	A	444	437	0.39
28	A	363	358	0.55
29	A	285	280	1.16
30	A	256	252	5.20
31	A	199	196	1.06
32	A	130	128	3.88
33	A	61	60	2.30

Atom	x (Å)	y (Å)	z (Å)
H1	3.615	0.267	0.088
H2	3.085	-1.141	-0.824
H3	2.740	-1.039	0.915
C4	2.800	-0.461	-0.011
H5	1.480	0.822	-1.232
C6	1.505	0.222	-0.320
H7	0.394	-0.453	1.334
C8	0.403	0.148	0.426
C9	-0.887	0.861	0.093
N10	-2.890	-0.814	-0.161
C11	-2.012	-0.065	-0.055
H12	-0.781	1.434	-0.835
H13	-1.150	1.577	0.885

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7594	1.7763	1.0972	2.5708	2.1496	3.5285	3.2321	4.5413	6.5993	5.6389	4.6409	5.0053
H2	1.7594		1.7758	1.0972	2.5688	2.1471	3.5176	3.2277	4.5420	6.0207	5.2660	4.6453	5.3143
H3	1.7763	1.7758		1.0937	3.1087	2.1550	2.4548	2.6668	4.1768	5.7370	4.9475	4.6453	4.6881
C4	1.0972	1.0972	1.0937		2.2092	1.4968	2.7573	2.5119	3.9189	5.7035	4.8290	4.1346	4.5342
H5	2.5708	2.5688	3.1087	2.2092		1.0916	3.0648	2.0892	2.7133	4.7879	3.7905	2.3757	3.4590
C6	2.1496	2.1471	2.1550	1.4968	1.0916		2.1046	1.3332	2.5104	4.5187	3.5389	2.6378	3.2147
H7	3.5285	3.5176	2.4548	2.7573	3.0648	2.1046		1.0890	2.2155	3.6264	2.8052	3.1058	2.5899
C8	3.2321	3.2277	2.6668	2.5119	2.0892	1.3332	1.0890		1.5113	3.4809	2.4719	2.1554	2.1595
C9	4.5413	4.5420	4.1768	3.9189	2.7133	2.5104	2.2155	1.5113		2.6239	1.4648	1.0958	1.0990
N10	6.5993	6.0207	5.7370	5.7035	4.7879	4.5187	3.6264	3.4809	2.6239		1.1593	3.1557	3.1377
C11	5.6389	5.2660	4.9475	4.8290	3.7905	3.5389	2.8052	2.4719	1.4648	1.1593		2.0907	2.0796
H12	4.6409	4.6453	4.6453	4.1346	2.3757	2.6378	3.1058	2.1554	1.0958	3.1557	2.0907		1.7642
H13	5.0053	5.3143	4.6881	4.5342	3.4590	3.2147	2.5899	2.1595	1.0990	3.1377	2.0796	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.604	H1	C4	H3	108.344
H1	C4	C6	110.990	H2	C4	H3	108.293
H2	C4	C6	110.785	H3	C4	C6	111.640
C4	C6	H5	116.304	C4	C6	C8	125.043
H5	C6	C8	118.653	C6	C8	H7	120.319
C6	C8	C9	123.773	H7	C8	C9	115.908
C8	C9	C11	112.306	C8	C9	H12	110.518
C8	C9	H13	110.654	C9	C11	N10	178.841
C11	C9	H12	108.612	C11	C9	H13	107.565
H12	C9	H13	106.991

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

using model chemistry: B97D3/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	H	0.146
2	H	0.147
3	H	0.167
4	C	-0.399
5	H	0.180
6	C	-0.248
7	H	0.182
8	C	-0.404
9	C	0.259
10	N	-0.591
11	C	0.308
12	H	0.123
13	H	0.129

	x	y	z	Total
	3.724	2.282	0.293	4.377
CHELPG
AIM
ESP

	x	y	z
x	14.021	0.421	-0.614
y	0.421	8.762	-0.159
z	-0.614	-0.159	8.284

<r²>	235.250
(<r²>)^1/2	15.338

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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