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	hartrees
Energy at 0K	-249.265964
Energy at 298.15K	-249.272835
HF Energy	-249.265964
Nuclear repulsion energy	197.257766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3071	1.50
2	A'	3171	3048	4.75
3	A'	3132	3011	20.19
4	A'	3052	2933	15.99
5	A'	3025	2907	12.34
6	A'	2358	2266	31.69
7	A'	1716	1649	30.60
8	A'	1501	1443	5.63
9	A'	1455	1399	16.40
10	A'	1417	1362	6.98
11	A'	1382	1328	5.17
12	A'	1336	1284	2.10
13	A'	1297	1246	1.80
14	A'	1123	1079	3.54
15	A'	1077	1035	5.39
16	A'	992	954	1.20
17	A'	912	876	5.34
18	A'	584	561	0.71
19	A'	516	496	0.03
20	A'	260	250	1.38
21	A'	146	140	4.11
22	A"	3121	3000	20.86
23	A"	3045	2927	6.06
24	A"	1496	1437	9.29
25	A"	1287	1237	0.20
26	A"	1103	1060	2.04
27	A"	1005	966	32.94
28	A"	862	828	8.18
29	A"	737	709	0.76
30	A"	495	476	5.29
31	A"	277	266	0.02
32	A"	184	177	0.10
33	A"	130	125	3.57

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	2.717	0.000
C2	-0.781	1.776	0.000
H3	1.036	0.817	0.000
C4	0.000	0.687	0.000
H5	-1.562	-0.627	0.000
C6	-0.518	-0.550	0.000
H7	-0.041	-2.374	0.892
H8	-0.041	-2.374	-0.892
C9	0.246	-1.812	0.000
H10	2.233	-2.668	0.000
H11	2.105	-1.153	-0.893
H12	2.105	-1.153	0.893
C13	1.771	-1.681	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1541	3.1283	2.4947	3.3460	3.3976	5.3575	5.3575	4.8359	6.5235	5.3299	5.3299	5.4513
C2	1.1541		2.0546	1.3406	2.5268	2.3414	4.3094	4.3094	3.7321	5.3697	4.2079	4.2079	4.2974
H3	3.1283	2.0546		1.0443	2.9723	2.0702	3.4847	3.4847	2.7452	3.6848	2.4129	2.4129	2.6044
C4	2.4947	1.3406	1.0443		2.0407	1.3411	3.1887	3.1887	2.5105	4.0296	2.9346	2.9346	2.9570
H5	3.3460	2.5268	2.9723	2.0407		1.0465	2.4823	2.4823	2.1615	4.3088	3.8100	3.8100	3.4957
C6	3.3976	2.3414	2.0702	1.3411	1.0465		2.0858	2.0858	1.4748	3.4716	2.8353	2.8353	2.5533
H7	5.3575	4.3094	3.4847	3.1887	2.4823	2.0858		1.7847	1.0933	2.4606	3.0465	2.4689	2.1357
H8	5.3575	4.3094	3.4847	3.1887	2.4823	2.0858	1.7847		1.0933	2.4606	2.4689	3.0465	2.1357
C9	4.8359	3.7321	2.7452	2.5105	2.1615	1.4748	1.0933	1.0933		2.1635	2.1643	2.1643	1.5306
H10	6.5235	5.3697	3.6848	4.0296	4.3088	3.4716	2.4606	2.4606	2.1635		1.7625	1.7625	1.0892
H11	5.3299	4.2079	2.4129	2.9346	3.8100	2.8353	3.0465	2.4689	2.1643	1.7625		1.7852	1.0893
H12	5.3299	4.2079	2.4129	2.9346	3.8100	2.8353	2.4689	3.0465	2.1643	1.7625	1.7852		1.0893
C13	5.4513	4.2974	2.6044	2.9570	3.4957	2.5533	2.1357	2.1357	1.5306	1.0892	1.0893	1.0893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.743	C2	C4	H3	118.444
C2	C4	C6	121.641	H3	C4	C6	119.914
C4	C6	H5	116.923	C4	C6	C9	126.066
H5	C6	C9	117.011	C6	C9	H7	107.696
C6	C9	H8	107.696	C6	C9	C13	116.317
H7	C9	H8	109.409	H7	C9	C13	107.799
H8	C9	C13	107.799	C9	C13	H10	110.204
C9	C13	H11	110.265	C9	C13	H12	110.265
H10	C13	H11	108.001	H10	C13	H12	108.001
H11	C13	H12	110.049

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.101
2	C	-0.049
3	H	0.145
4	C	-0.126
5	H	0.138
6	C	-0.099
7	H	0.106
8	H	0.106
9	C	-0.122
10	H	0.109
11	H	0.105
12	H	0.105
13	C	-0.316

	x	y	z	Total
	2.170	-4.502	0.000	4.998
CHELPG
AIM
ESP

	x	y	z
x	8.887	-1.878	0.000
y	-1.878	13.361	0.000
z	0.000	0.000	6.291

<r²>	224.456
(<r²>)^1/2	14.982

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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