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	hartrees
Energy at 0K	-42.264981
Energy at 298.15K	-42.271596
Nuclear repulsion energy	101.538782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3046	29.61
2	A	3099	3020	46.54
3	A	3078	3000	5.20
4	A	3061	2983	6.56
5	A	3048	2970	34.70
6	A	2999	2923	16.52
7	A	2981	2905	41.03
8	A	2234	2177	8.52
9	A	1705	1661	1.51
10	A	1514	1476	12.74
11	A	1505	1467	10.98
12	A	1491	1453	15.04
13	A	1439	1402	5.00
14	A	1361	1327	1.82
15	A	1334	1300	0.46
16	A	1313	1280	3.83
17	A	1232	1200	0.42
18	A	1140	1111	1.23
19	A	1083	1055	0.77
20	A	1072	1044	1.77
21	A	1003	978	51.20
22	A	968	943	9.86
23	A	922	899	4.33
24	A	898	875	4.33
25	A	776	756	0.97
26	A	558	544	2.70
27	A	443	431	0.30
28	A	360	351	0.09
29	A	289	281	0.84
30	A	262	255	5.35
31	A	197	192	1.23
32	A	134	130	3.24
33	A	71	69	1.96

Atom	x (Å)	y (Å)	z (Å)
H1	3.586	0.296	0.141
H2	3.089	-1.047	-0.894
H3	2.718	-1.088	0.845
C4	2.783	-0.435	-0.033
H5	1.438	0.931	-1.175
C6	1.462	0.262	-0.309
H7	0.337	-0.562	1.294
C8	0.339	0.108	0.432
C9	-0.973	0.842	0.145
N10	-3.010	-0.849	-0.224
C11	-2.114	-0.093	-0.066
H12	-0.871	1.474	-0.747
H13	-1.237	1.505	0.982

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7674	1.7794	1.1000	2.5976	2.1716	3.5529	3.2648	4.5912	6.7046	5.7165	4.6941	5.0423
H2	1.7674		1.7790	1.0998	2.5919	2.1694	3.5496	3.2645	4.5987	6.1393	5.3543	4.6969	5.3618
H3	1.7794	1.7790		1.0967	3.1296	2.1754	2.4793	2.6939	4.2229	5.8315	5.0160	4.6876	4.7305
C4	1.1000	1.0998	1.0967		2.2309	1.5190	2.7861	2.5461	3.9708	5.8109	4.9086	4.1835	4.5773
H5	2.5976	2.5919	3.1296	2.2309		1.0945	3.0883	2.1138	2.7502	4.8846	3.8594	2.4104	3.4843
C6	2.1716	2.1694	2.1754	1.5190	1.0945		2.1246	1.3538	2.5434	4.6085	3.6012	2.6646	3.2393
H7	3.5529	3.5496	2.4793	2.7861	3.0883	2.1246		1.0915	2.2371	3.6860	2.8410	3.1250	2.6160
C8	3.2648	3.2645	2.6939	2.5461	2.1138	1.3538	1.0915		1.5305	3.5450	2.5112	2.1724	2.1763
C9	4.5912	4.5987	4.2229	3.9708	2.7502	2.5434	2.2371	1.5305		2.6728	1.4895	1.0977	1.1005
N10	6.7046	6.1393	5.8315	5.8109	4.8846	4.6085	3.6860	3.5450	2.6728		1.1834	3.2012	3.1845
C11	5.7165	5.3543	5.0160	4.9086	3.8594	3.6012	2.8410	2.5112	1.4895	1.1834		2.1130	2.1023
H12	4.6941	4.6969	4.6876	4.1835	2.4104	2.6646	3.1250	2.1724	1.0977	3.2012	2.1130		1.7674
H13	5.0423	5.3618	4.7305	4.5773	3.4843	3.2393	2.6160	2.1763	1.1005	3.1845	2.1023	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.917	H1	C4	H3	108.199
H1	C4	C6	111.016	H2	C4	H3	108.174
H2	C4	C6	110.845	H3	C4	C6	111.517
C4	C6	H5	116.266	C4	C6	C8	124.719
H5	C6	C8	119.015	C6	C8	H7	120.273
C6	C8	C9	123.606	H7	C8	C9	116.120
C8	C9	C11	112.507	C8	C9	H12	110.413
C8	C9	H13	110.557	C9	C11	N10	179.085
C11	C9	H12	108.568	C11	C9	H13	107.573
H12	C9	H13	107.025

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

using model chemistry: B3LYP/CEP-121G

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	0.161
2	H	0.165
3	H	0.167
4	C	-0.598
5	H	0.142
6	C	-0.005
7	H	0.161
8	C	-0.045
9	C	-0.410
10	N	0.233
11	C	-0.358
12	H	0.195
13	H	0.192

	x	y	z	Total
	3.727	2.358	0.451	4.433
CHELPG
AIM
ESP

	x	y	z
x	12.466	0.750	-0.876
y	0.750	7.383	-0.326
z	-0.876	-0.326	7.021

<r²>	189.373
(<r²>)^1/2	13.761

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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