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	hartrees
Energy at 0K	-249.568191
Energy at 298.15K	-249.575028
HF Energy	-249.568191
Nuclear repulsion energy	196.558506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3062	1.81
2	A'	3153	3035	5.43
3	A'	3105	2989	23.74
4	A'	3037	2924	17.43
5	A'	3005	2893	14.69
6	A'	2330	2243	31.34
7	A'	1694	1630	28.47
8	A'	1509	1452	5.30
9	A'	1466	1411	14.26
10	A'	1424	1371	5.07
11	A'	1387	1335	6.65
12	A'	1341	1291	2.34
13	A'	1305	1256	1.75
14	A'	1112	1070	1.95
15	A'	1067	1027	5.74
16	A'	990	953	1.35
17	A'	894	860	4.57
18	A'	580	558	0.58
19	A'	515	496	0.03
20	A'	261	251	1.44
21	A'	148	142	4.28
22	A"	3097	2982	24.34
23	A"	3019	2906	7.64
24	A"	1504	1448	8.33
25	A"	1292	1244	0.28
26	A"	1109	1067	1.80
27	A"	1004	966	32.06
28	A"	863	831	7.48
29	A"	742	715	0.48
30	A"	492	474	5.04
31	A"	277	266	0.01
32	A"	179	172	0.03
33	A"	128	123	3.79

Atom	x (Å)	y (Å)	z (Å)
N1	-1.447	2.799	0.000
C2	-0.818	1.831	0.000
H3	1.068	0.839	0.000
C4	0.000	0.667	0.000
H5	-1.596	-0.666	0.000
C6	-0.516	-0.566	0.000
H7	-0.065	-2.431	0.867
H8	-0.065	-2.431	-0.867
C9	0.262	-1.846	0.000
H10	2.243	-2.710	0.000
H11	2.141	-1.192	-0.883
H12	2.141	-1.192	0.883
C13	1.783	-1.722	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1541	3.1881	2.5769	3.4683	3.4921	5.4787	5.4787	4.9493	6.6310	5.4393	5.4393	5.5567
C2	1.1541		2.1310	1.4233	2.6153	2.4168	4.4143	4.4143	3.8324	5.4771	4.3222	4.3222	4.4041
H3	3.1881	2.1310		1.0813	3.0591	2.1172	3.5675	3.5675	2.8032	3.7389	2.4614	2.4614	2.6597
C4	2.5769	1.4233	1.0813		2.0791	1.3369	3.2175	3.2175	2.5263	4.0542	2.9700	2.9700	2.9812
H5	3.4683	2.6153	3.0591	2.0791		1.0846	2.4922	2.4922	2.2006	4.3495	3.8761	3.8761	3.5400
C6	3.4921	2.4168	2.1172	1.3369	1.0846		2.1050	2.1050	1.4971	3.4940	2.8692	2.8692	2.5729
H7	5.4787	4.4143	3.5675	3.2175	2.4922	2.1050		1.7339	1.0958	2.4814	3.0766	2.5305	2.1604
H8	5.4787	4.4143	3.5675	3.2175	2.4922	2.1050	1.7339		1.0958	2.4814	2.5305	3.0766	2.1604
C9	4.9493	3.8324	2.8032	2.5263	2.2006	1.4971	1.0958	1.0958		2.1619	2.1773	2.1773	1.5261
H10	6.6310	5.4771	3.7389	4.0542	4.3495	3.4940	2.4814	2.4814	2.1619		1.7592	1.7592	1.0897
H11	5.4393	4.3222	2.4614	2.9700	3.8761	2.8692	3.0766	2.5305	2.1773	1.7592		1.7660	1.0908
H12	5.4393	4.3222	2.4614	2.9700	3.8761	2.8692	2.5305	3.0766	2.1773	1.7592	1.7660		1.0908
C13	5.5567	4.4041	2.6597	2.9812	3.5400	2.5729	2.1604	2.1604	1.5261	1.0897	1.0908	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	177.888	C2	C4	H3	115.941
C2	C4	C6	122.200	H3	C4	C6	121.859
C4	C6	H5	117.951	C4	C6	C9	126.016
H5	C6	C9	116.033	C6	C9	H7	107.550
C6	C9	H8	107.550	C6	C9	C13	116.658
H7	C9	H8	104.594	H7	C9	C13	109.891
H8	C9	C13	109.891	C9	C13	H10	110.369
C9	C13	H11	111.534	C9	C13	H12	111.534
H10	C13	H11	107.570	H10	C13	H12	107.570
H11	C13	H12	108.089

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

using model chemistry: B3LYP/Def2TZVPP

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	0.010
2	C	-0.231
3	H	0.119
4	C	-0.021
5	H	0.118
6	C	-0.111
7	H	0.077
8	H	0.077
9	C	-0.037
10	H	0.092
11	H	0.088
12	H	0.088
13	C	-0.268

	x	y	z	Total
	2.188	-4.535	0.000	5.035
CHELPG
AIM
ESP

	x	y	z
x	9.098	-1.932	0.000
y	-1.932	13.711	0.000
z	0.000	0.000	6.649

<r²>	226.968
(<r²>)^1/2	15.065

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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