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	hartrees
Energy at 0K	-249.364685
Energy at 298.15K	-249.371339
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3058	11.69
2	A	3169	3035	26.13
3	A	3151	3018	2.88
4	A	3124	2992	1.29
5	A	3120	2989	12.29
6	A	3063	2934	5.21
7	A	3054	2926	22.16
8	A	2381	2281	13.89
9	A	1771	1696	2.26
10	A	1464	1402	12.42
11	A	1450	1389	7.60
12	A	1429	1369	10.02
13	A	1394	1335	3.45
14	A	1341	1284	1.57
15	A	1326	1270	0.57
16	A	1283	1229	5.85
17	A	1211	1160	0.20
18	A	1136	1088	0.31
19	A	1098	1052	6.71
20	A	1056	1011	1.86
21	A	994	952	39.50
22	A	956	916	4.80
23	A	942	903	8.40
24	A	902	864	0.48
25	A	769	737	0.69
26	A	565	542	0.50
27	A	453	434	0.50
28	A	375	359	0.72
29	A	292	280	1.33
30	A	265	254	5.33
31	A	210	201	1.09
32	A	136	130	4.16
33	A	72	69	2.44

Atom	x (Å)	y (Å)	z (Å)
H1	3.607	0.271	0.112
H2	3.088	-1.113	-0.845
H3	2.726	-1.061	0.894
C4	2.796	-0.457	-0.016
H5	1.483	0.856	-1.210
C6	1.507	0.229	-0.315
H7	0.395	-0.497	1.315
C8	0.402	0.129	0.421
C9	-0.878	0.850	0.104
N10	-2.899	-0.795	-0.170
C11	-2.009	-0.064	-0.054
H12	-0.772	1.431	-0.820
H13	-1.137	1.556	0.905

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7616	1.7778	1.0974	2.5692	2.1436	3.5146	3.2226	4.5220	6.5985	5.6282	4.6242	4.9780
H2	1.7616		1.7773	1.0974	2.5667	2.1415	3.5077	3.2197	4.5265	6.0339	5.2642	4.6231	5.2955
H3	1.7778	1.7773		1.0945	3.1059	2.1477	2.4354	2.6534	4.1552	5.7308	4.9307	4.6236	4.6659
C4	1.0974	1.0974	1.0945		2.2072	1.4906	2.7457	2.5030	3.9012	5.7068	4.8209	4.1151	4.5128
H5	2.5692	2.5667	3.1059	2.2072		1.0933	3.0647	2.0882	2.7025	4.7973	3.7922	2.3597	3.4395
C6	2.1436	2.1415	2.1477	1.4906	1.0933		2.1023	1.3313	2.4995	4.5254	3.5374	2.6246	3.1994
H7	3.5146	3.5077	2.4354	2.7457	3.0647	2.1023		1.0908	2.2136	3.6249	2.7996	3.1033	2.5936
C8	3.2226	3.2197	2.6534	2.5030	2.0882	1.3313	1.0908		1.5030	3.4786	2.4651	2.1474	2.1533
C9	4.5220	4.5265	4.1552	3.9012	2.7025	2.4995	2.2136	1.5030		2.6198	1.4625	1.0959	1.0988
N10	6.5985	6.0339	5.7308	5.7068	4.7973	4.5254	3.6249	3.4786	2.6198		1.1574	3.1466	3.1281
C11	5.6282	5.2642	4.9307	4.8209	3.7922	3.5374	2.7996	2.4651	1.4625	1.1574		2.0860	2.0745
H12	4.6242	4.6231	4.6236	4.1151	2.3597	2.6246	3.1033	2.1474	1.0959	3.1466	2.0860		1.7672
H13	4.9780	5.2955	4.6659	4.5128	3.4395	3.1994	2.5936	2.1533	1.0988	3.1281	2.0745	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.765	H1	C4	H3	108.402
H1	C4	C6	110.935	H2	C4	H3	108.364
H2	C4	C6	110.768	H3	C4	C6	111.443
C4	C6	H5	116.512	C4	C6	C8	124.898
H5	C6	C8	118.589	C6	C8	H7	120.116
C6	C8	C9	123.619	H7	C8	C9	116.264
C8	C9	C11	112.451	C8	C9	H12	110.455
C8	C9	H13	110.754	C9	C11	N10	179.359
C11	C9	H12	108.392	C11	C9	H13	107.334
H12	C9	H13	107.256

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

using model chemistry: B1B95/aug-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	-0.043
2	H	-0.042
3	H	-0.256
4	C	0.345
5	H	-0.730
6	C	0.583
7	H	-0.705
8	C	0.893
9	C	0.611
10	N	-0.266
11	C	-0.136
12	H	-0.210
13	H	-0.045

	x	y	z	Total
	3.777	2.285	0.323	4.426
CHELPG
AIM
ESP

	x	y	z
x	13.448	0.455	-0.618
y	0.455	8.437	-0.162
z	-0.618	-0.162	7.999

<r²>	234.617
(<r²>)^1/2	15.317

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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