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	hartrees
Energy at 0K	-249.394545
Energy at 298.15K	-249.401363
HF Energy	-249.394545
Nuclear repulsion energy	196.200256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3081	1.62
2	A'	3200	3049	6.63
3	A'	3159	3009	24.60
4	A'	3067	2922	19.83
5	A'	3047	2903	16.87
6	A'	2378	2265	39.74
7	A'	1739	1656	29.01
8	A'	1520	1448	6.52
9	A'	1474	1404	14.09
10	A'	1437	1369	8.52
11	A'	1395	1328	5.93
12	A'	1351	1287	1.92
13	A'	1314	1252	2.20
14	A'	1125	1071	2.65
15	A'	1079	1028	4.15
16	A'	999	952	2.62
17	A'	911	868	4.86
18	A'	582	555	0.49
19	A'	514	490	0.01
20	A'	265	253	1.10
21	A'	150	143	4.68
22	A"	3144	2995	27.17
23	A"	3080	2934	7.14
24	A"	1509	1437	10.76
25	A"	1299	1237	0.35
26	A"	1111	1058	2.08
27	A"	994	947	38.33
28	A"	857	817	10.57
29	A"	739	704	0.23
30	A"	491	468	5.00
31	A"	267	254	0.00
32	A"	170	162	0.01
33	A"	117	112	3.75

Atom	x (Å)	y (Å)	z (Å)
N1	-1.505	2.772	0.000
C2	-0.840	1.822	0.000
H3	1.069	0.849	0.000
C4	0.000	0.664	0.000
H5	-1.590	-0.689	0.000
C6	-0.508	-0.576	0.000
H7	-0.025	-2.434	0.871
H8	-0.025	-2.434	-0.871
C9	0.290	-1.845	0.000
H10	2.291	-2.667	0.000
H11	2.154	-1.147	-0.887
H12	2.154	-1.147	0.887
C13	1.808	-1.687	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1596	3.2130	2.5903	3.4619	3.4931	5.4820	5.4820	4.9536	6.6328	5.4341	5.4341	5.5551
C2	1.1596		2.1426	1.4307	2.6206	2.4207	4.4202	4.4202	3.8371	5.4732	4.3084	4.3084	4.3960
H3	3.2130	2.1426		1.0853	3.0723	2.1254	3.5691	3.5691	2.8047	3.7226	2.4386	2.4386	2.6416
C4	2.5903	1.4307	1.0853		2.0876	1.3394	3.2182	3.2182	2.5254	4.0428	2.9502	2.9502	2.9657
H5	3.4619	2.6206	3.0723	2.0876		1.0885	2.5009	2.5009	2.2073	4.3566	3.8750	3.8750	3.5422
C6	3.4931	2.4207	2.1254	1.3394	1.0885		2.1085	2.1085	1.4991	3.4940	2.8630	2.8630	2.5688
H7	5.4820	4.4202	3.5691	3.2182	2.5009	2.1085		1.7428	1.0982	2.4862	3.0822	2.5314	2.1635
H8	5.4820	4.4202	3.5691	3.2182	2.5009	2.1085	1.7428		1.0982	2.4862	2.5314	3.0822	2.1635
C9	4.9536	3.8371	2.8047	2.5254	2.2073	1.4991	1.0982	1.0982		2.1636	2.1792	2.1792	1.5266
H10	6.6328	5.4732	3.7226	4.0428	4.3566	3.4940	2.4862	2.4862	2.1636		1.7656	1.7656	1.0927
H11	5.4341	4.3084	2.4386	2.9502	3.8750	2.8630	3.0822	2.5314	2.1792	1.7656		1.7740	1.0946
H12	5.4341	4.3084	2.4386	2.9502	3.8750	2.8630	2.5314	3.0822	2.1792	1.7656	1.7740		1.0946
C13	5.5551	4.3960	2.6416	2.9657	3.5422	2.5688	2.1635	2.1635	1.5266	1.0927	1.0946	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.057	C2	C4	H3	116.094
C2	C4	C6	121.786	H3	C4	C6	122.120
C4	C6	H5	118.237	C4	C6	C9	125.578
H5	C6	C9	116.185	C6	C9	H7	107.544
C6	C9	H8	107.544	C6	C9	C13	116.201
H7	C9	H8	105.027	H7	C9	C13	109.954
H8	C9	C13	109.954	C9	C13	H10	110.285
C9	C13	H11	111.417	C9	C13	H12	111.417
H10	C13	H11	107.649	H10	C13	H12	107.649
H11	C13	H12	108.266

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)

using model chemistry: wB97X-D/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	N	-0.461
2	C	-0.472
3	H	0.186
4	C	0.499
5	H	0.179
6	C	0.086
7	H	0.177
8	H	0.177
9	C	-0.336
10	H	0.170
11	H	0.168
12	H	0.168
13	C	-0.542

	x	y	z	Total
	2.300	-4.588	0.000	5.132
CHELPG
AIM
ESP

	x	y	z
x	8.707	-1.886	0.000
y	-1.886	13.280	0.000
z	0.000	0.000	6.417

<r²>	226.923
(<r²>)^1/2	15.064

All results from a given calculation for C5H7N ((E)-2-Pentenenitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)