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	hartrees
Energy at 0K	-249.143651
Energy at 298.15K	-249.150145
Nuclear repulsion energy	192.682810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3072	14.31
2	A	3070	3052	24.06
3	A	3053	3035	2.80
4	A	3022	3005	11.42
5	A	3013	2995	1.86
6	A	2961	2944	22.85
7	A	2954	2937	6.77
8	A	2276	2262	8.47
9	A	1701	1691	2.53
10	A	1409	1401	11.30
11	A	1398	1390	7.39
12	A	1370	1362	9.54
13	A	1344	1336	1.52
14	A	1290	1283	1.21
15	A	1274	1267	0.29
16	A	1234	1227	6.88
17	A	1170	1163	0.23
18	A	1097	1091	0.17
19	A	1065	1059	6.79
20	A	1013	1007	0.20
21	A	961	956	26.68
22	A	928	923	3.72
23	A	912	907	11.46
24	A	868	863	0.31
25	A	741	737	0.58
26	A	549	546	1.04
27	A	440	438	0.27
28	A	367	365	0.12
29	A	284	282	0.92
30	A	256	254	4.37
31	A	208	207	1.43
32	A	133	132	3.00
33	A	69	68	1.73

Atom	x (Å)	y (Å)	z (Å)
H1	3.642	0.277	0.093
H2	3.114	-1.141	-0.840
H3	2.761	-1.054	0.920
C4	2.817	-0.460	-0.013
H5	1.491	0.836	-1.241
C6	1.518	0.222	-0.321
H7	0.398	-0.472	1.346
C8	0.404	0.142	0.429
C9	-0.887	0.858	0.098
N10	-2.921	-0.811	-0.166
C11	-2.023	-0.062	-0.055
H12	-0.780	1.446	-0.837
H13	-1.153	1.581	0.902

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7773	1.7975	1.1112	2.5919	2.1640	3.5567	3.2574	4.5662	6.6571	5.6767	4.6672	5.0345
H2	1.7773		1.7969	1.1112	2.5889	2.1613	3.5497	3.2553	4.5701	6.0813	5.3073	4.6749	5.3528
H3	1.7975	1.7969		1.1077	3.1392	2.1708	2.4705	2.6881	4.2003	5.7898	4.9821	4.6774	4.7188
C4	1.1112	1.1112	1.1077		2.2237	1.4985	2.7744	2.5254	3.9333	5.7504	4.8563	4.1533	4.5570
H5	2.5919	2.5889	3.1392	2.2237		1.1062	3.0976	2.1093	2.7293	4.8300	3.8155	2.3856	3.4840
C6	2.1640	2.1613	2.1708	1.4985	1.1062		2.1249	1.3453	2.5236	4.5603	3.5626	2.6548	3.2376
H7	3.5567	3.5497	2.4705	2.7744	3.0976	2.1249		1.1037	2.2312	3.6629	2.8272	3.1359	2.6114
C8	3.2574	3.2553	2.6881	2.5254	2.1093	1.3453	1.1037		1.5135	3.5099	2.4836	2.1695	2.1728
C9	4.5662	4.5701	4.2003	3.9333	2.7293	2.5236	2.2312	1.5135		2.6436	1.4694	1.1103	1.1135
N10	6.6571	6.0813	5.7898	5.7504	4.8300	4.5603	3.6629	3.5099	2.6436		1.1743	3.1826	3.1601
C11	5.6767	5.3073	4.9821	4.8563	3.8155	3.5626	2.8272	2.4836	1.4694	1.1743		2.1053	2.0911
H12	4.6672	4.6749	4.6774	4.1533	2.3856	2.6548	3.1359	2.1695	1.1103	3.1826	2.1053		1.7839
H13	5.0345	5.3528	4.7188	4.5570	3.4840	3.2376	2.6114	2.1728	1.1135	3.1601	2.0911	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.200	H1	C4	H3	108.206
H1	C4	C6	111.165	H2	C4	H3	108.160
H2	C4	C6	110.951	H3	C4	C6	111.928
C4	C6	H5	116.425	C4	C6	C8	125.171
H5	C6	C8	118.404	C6	C8	H7	120.057
C6	C8	C9	123.849	H7	C8	C9	116.094
C8	C9	C11	112.724	C8	C9	H12	110.611
C8	C9	H13	110.686	C9	C11	N10	179.017
C11	C9	H12	108.592	C11	C9	H13	107.307
H12	C9	H13	106.678

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.052
2	H	0.056
3	H	0.035
4	C	-0.016
5	H	-0.007
6	C	-0.072
7	H	0.002
8	C	-0.027
9	C	0.029
10	N	-0.118
11	C	-0.085
12	H	0.066
13	H	0.085

	x	y	z	Total
	3.481	2.078	0.283	4.064
CHELPG
AIM
ESP

	x	y	z
x	12.650	0.324	-0.789
y	0.324	7.151	-0.450
z	-0.789	-0.450	6.922

<r²>	237.695
(<r²>)^1/2	15.417

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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