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	hartrees
Energy at 0K	-249.556037
Energy at 298.15K	-249.562875
HF Energy	-249.556037
Nuclear repulsion energy	196.408878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3071	1.95
2	A'	3152	3043	6.06
3	A'	3107	2999	25.00
4	A'	3038	2933	17.71
5	A'	3007	2903	14.84
6	A'	2338	2257	32.31
7	A'	1695	1637	28.65
8	A'	1511	1459	5.88
9	A'	1469	1418	14.68
10	A'	1427	1377	6.18
11	A'	1388	1340	6.29
12	A'	1344	1297	2.12
13	A'	1307	1261	2.22
14	A'	1111	1072	1.80
15	A'	1068	1031	5.41
16	A'	992	957	1.54
17	A'	893	862	4.77
18	A'	580	560	0.45
19	A'	515	497	0.01
20	A'	261	252	1.23
21	A'	148	143	4.06
22	A"	3099	2992	26.05
23	A"	3023	2918	8.38
24	A"	1507	1455	9.69
25	A"	1295	1250	0.42
26	A"	1110	1071	1.89
27	A"	1002	968	35.25
28	A"	862	833	7.79
29	A"	744	718	0.47
30	A"	490	473	4.77
31	A"	276	267	0.03
32	A"	176	170	0.01
33	A"	125	120	3.76

Atom	x (Å)	y (Å)	z (Å)
N1	-1.443	2.717	0.000
C2	-0.774	1.776	0.000
H3	1.031	0.818	0.000
C4	0.000	0.689	0.000
H5	-1.560	-0.622	0.000
C6	-0.521	-0.547	0.000
H7	-0.048	-2.372	0.893
H8	-0.048	-2.372	-0.893
C9	0.240	-1.811	0.000
H10	2.227	-2.675	0.000
H11	2.106	-1.160	-0.893
H12	2.106	-1.160	0.893
C13	1.770	-1.686	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1552	3.1190	2.4891	3.3417	3.3925	5.3519	5.3519	4.8309	6.5228	5.3315	5.3315	5.4510
C2	1.1552		2.0432	1.3339	2.5233	2.3368	4.3041	4.3041	3.7271	5.3679	4.2080	4.2080	4.2959
H3	3.1190	2.0432		1.0389	2.9638	2.0671	3.4836	3.4836	2.7452	3.6919	2.4216	2.4216	2.6106
C4	2.4891	1.3339	1.0389		2.0377	1.3419	3.1890	3.1890	2.5116	4.0346	2.9412	2.9412	2.9622
H5	3.3417	2.5233	2.9638	2.0377		1.0411	2.4786	2.4786	2.1566	4.3076	3.8108	3.8108	3.4955
C6	3.3925	2.3368	2.0671	1.3419	1.0411		2.0857	2.0857	1.4750	3.4758	2.8414	2.8414	2.5586
H7	5.3519	4.3041	3.4836	3.1890	2.4786	2.0857		1.7868	1.0934	2.4635	3.0494	2.4714	2.1388
H8	5.3519	4.3041	3.4836	3.1890	2.4786	2.0857	1.7868		1.0934	2.4635	2.4714	3.0494	2.1388
C9	4.8309	3.7271	2.7452	2.5116	2.1566	1.4750	1.0934	1.0934		2.1674	2.1687	2.1687	1.5354
H10	6.5228	5.3679	3.6919	4.0346	4.3076	3.4758	2.4635	2.4635	2.1674		1.7626	1.7626	1.0895
H11	5.3315	4.2080	2.4216	2.9412	3.8108	2.8414	3.0494	2.4714	2.1687	1.7626		1.7859	1.0894
H12	5.3315	4.2080	2.4216	2.9412	3.8108	2.8414	2.4714	3.0494	2.1687	1.7626	1.7859		1.0894
C13	5.4510	4.2959	2.6106	2.9622	3.4955	2.5586	2.1388	2.1388	1.5354	1.0895	1.0894	1.0894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.923	C2	C4	H3	118.348
C2	C4	C6	121.681	H3	C4	C6	119.971
C4	C6	H5	116.974	C4	C6	C9	126.085
H5	C6	C9	116.941	C6	C9	H7	107.666
C6	C9	H8	107.666	C6	C9	C13	116.390
H7	C9	H8	109.590	H7	C9	C13	107.710
H8	C9	C13	107.710	C9	C13	H10	110.160
C9	C13	H11	110.272	C9	C13	H12	110.272
H10	C13	H11	107.989	H10	C13	H12	107.989
H11	C13	H12	110.103

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

using model chemistry: B3LYP/TZVP

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	-0.102
2	C	0.002
3	H	0.172
4	C	-0.171
5	H	0.158
6	C	-0.137
7	H	0.135
8	H	0.135
9	C	-0.198
10	H	0.138
11	H	0.128
12	H	0.128
13	C	-0.388

	x	y	z	Total
	2.163	-4.536	0.000	5.025
CHELPG
AIM
ESP

	x	y	z
x	8.771	-1.884	0.000
y	-1.884	13.564	0.000
z	0.000	0.000	6.351

<r²>	227.303
(<r²>)^1/2	15.077

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

using model chemistry: B3LYP/TZVP

States and conformations

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