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	hartrees
Energy at 0K	-249.379314
Energy at 298.15K	-249.385954
Nuclear repulsion energy	193.751149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3057	12.75
2	A	3148	3038	24.67
3	A	3132	3022	1.79
4	A	3102	2993	12.37
5	A	3100	2991	1.48
6	A	3039	2933	6.90
7	A	3036	2929	23.45
8	A	2369	2286	10.72
9	A	1760	1698	2.41
10	A	1457	1406	12.22
11	A	1447	1396	7.97
12	A	1422	1373	10.01
13	A	1392	1344	1.69
14	A	1338	1291	1.11
15	A	1316	1270	0.24
16	A	1280	1235	6.59
17	A	1210	1167	0.18
18	A	1131	1091	0.32
19	A	1092	1054	5.89
20	A	1053	1016	0.37
21	A	997	962	31.31
22	A	952	919	5.77
23	A	942	909	9.84
24	A	898	867	0.54
25	A	769	742	0.69
26	A	567	547	0.72
27	A	452	436	0.42
28	A	381	368	0.32
29	A	293	283	1.15
30	A	264	254	4.76
31	A	210	203	1.27
32	A	137	132	3.38
33	A	71	68	1.93

Atom	x (Å)	y (Å)	z (Å)
H1	3.622	0.277	0.101
H2	3.101	-1.125	-0.841
H3	2.749	-1.055	0.907
C4	2.806	-0.457	-0.015
H5	1.486	0.842	-1.226
C6	1.511	0.224	-0.318
H7	0.397	-0.481	1.330
C8	0.404	0.136	0.424
C9	-0.883	0.851	0.100
N10	-2.909	-0.800	-0.167
C11	-2.016	-0.065	-0.054
H12	-0.781	1.438	-0.827
H13	-1.145	1.564	0.903

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7678	1.7850	1.1033	2.5767	2.1526	3.5335	3.2376	4.5415	6.6246	5.6507	4.6465	5.0028
H2	1.7678		1.7845	1.1032	2.5737	2.1502	3.5273	3.2354	4.5463	6.0566	5.2851	4.6518	5.3207
H3	1.7850	1.7845		1.0999	3.1207	2.1605	2.4575	2.6740	4.1804	5.7646	4.9609	4.6559	4.6933
C4	1.1033	1.1032	1.0999		2.2126	1.4945	2.7592	2.5132	3.9162	5.7276	4.8386	4.1372	4.5324
H5	2.5767	2.5737	3.1207	2.2126		1.0983	3.0770	2.0959	2.7153	4.8095	3.8027	2.3778	3.4610
C6	2.1526	2.1502	2.1605	1.4945	1.0983		2.1104	1.3359	2.5100	4.5396	3.5489	2.6428	3.2160
H7	3.5335	3.5273	2.4575	2.7592	3.0770	2.1104		1.0959	2.2197	3.6435	2.8134	3.1180	2.5974
C8	3.2376	3.2354	2.6740	2.5132	2.0959	1.3359	1.0959		1.5077	3.4927	2.4750	2.1595	2.1610
C9	4.5415	4.5463	4.1804	3.9162	2.7153	2.5100	2.2197	1.5077		2.6273	1.4655	1.1018	1.1049
N10	6.6246	6.0566	5.7646	5.7276	4.8095	4.5396	3.6435	3.4927	2.6273		1.1618	3.1579	3.1377
C11	5.6507	5.2851	4.9609	4.8386	3.8027	3.5489	2.8134	2.4750	1.4655	1.1618		2.0933	2.0807
H12	4.6465	4.6518	4.6559	4.1372	2.3778	2.6428	3.1180	2.1595	1.1018	3.1579	2.0933		1.7719
H13	5.0028	5.3207	4.6933	4.5324	3.4610	3.2160	2.5974	2.1610	1.1049	3.1377	2.0807	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.483	H1	C4	H3	108.231
H1	C4	C6	111.027	H2	C4	H3	108.186
H2	C4	C6	110.839	H3	C4	C6	111.868
C4	C6	H5	116.325	C4	C6	C8	125.138
H5	C6	C8	118.537	C6	C8	H7	120.090
C6	C8	C9	123.827	H7	C8	C9	116.082
C8	C9	C11	112.691	C8	C9	H12	110.739
C8	C9	H13	110.669	C9	C11	N10	179.303
C11	C9	H12	108.414	C11	C9	H13	107.260
H12	C9	H13	106.826

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

using model chemistry: B3PW91/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	0.061
2	H	0.064
3	H	0.046
4	C	-0.037
5	H	0.013
6	C	-0.098
7	H	0.024
8	C	-0.054
9	C	0.014
10	N	-0.141
11	C	-0.071
12	H	0.081
13	H	0.098

	x	y	z	Total
	3.564	2.151	0.296	4.173
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>	235.699
(<r²>)^1/2	15.352

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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