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	hartrees
Energy at 0K	-247.892489
Energy at 298.15K	-247.899654
Nuclear repulsion energy	197.210762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3054	3.82
2	A'	3329	3011	11.05
3	A'	3251	2941	48.80
4	A'	3187	2883	21.10
5	A'	3176	2873	33.47
6	A'	2584	2337	52.89
7	A'	1853	1676	31.39
8	A'	1641	1484	3.43
9	A'	1607	1453	5.22
10	A'	1559	1410	5.18
11	A'	1513	1368	10.56
12	A'	1451	1312	3.72
13	A'	1417	1282	2.60
14	A'	1197	1083	1.12
15	A'	1126	1018	2.81
16	A'	1050	949	3.54
17	A'	946	856	2.20
18	A'	619	560	0.51
19	A'	555	502	0.30
20	A'	280	253	1.85
21	A'	163	147	5.19
22	A"	3249	2939	56.72
23	A"	3194	2889	15.38
24	A"	1636	1479	7.97
25	A"	1411	1276	0.66
26	A"	1219	1102	3.16
27	A"	1104	999	38.50
28	A"	938	849	12.03
29	A"	804	727	0.00
30	A"	545	493	6.29
31	A"	304	275	0.02
32	A"	191	173	0.04
33	A"	128	116	3.83

Atom	x (Å)	y (Å)	z (Å)
N1	-1.513	2.746	0.000
C2	-0.853	1.827	0.000
H3	1.054	0.870	0.000
C4	0.000	0.669	0.000
H5	-1.566	-0.676	0.000
C6	-0.494	-0.558	0.000
H7	-0.024	-2.417	0.864
H8	-0.024	-2.417	-0.864
C9	0.293	-1.837	0.000
H10	2.276	-2.675	0.000
H11	2.164	-1.167	-0.878
H12	2.164	-1.167	0.878
C13	1.811	-1.696	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1309	3.1791	2.5696	3.4220	3.4577	5.4426	5.4426	4.9265	6.6141	5.4404	5.4404	5.5482
C2	1.1309		2.1340	1.4387	2.6022	2.4124	4.4101	4.4101	3.8399	5.4832	4.3403	4.3403	4.4176
H3	3.1791	2.1340		1.0730	3.0417	2.1065	3.5654	3.5654	2.8122	3.7499	2.4802	2.4802	2.6756
C4	2.5696	1.4387	1.0730		2.0637	1.3230	3.2046	3.2046	2.5234	4.0452	2.9704	2.9704	2.9790
H5	3.4220	2.6022	3.0417	2.0637		1.0778	2.4816	2.4816	2.1924	4.3314	3.8633	3.8633	3.5281
C6	3.4577	2.4124	2.1065	1.3230	1.0778		2.1032	2.1032	1.5023	3.4869	2.8652	2.8652	2.5713
H7	5.4426	4.4101	3.5654	3.2046	2.4816	2.1032		1.7284	1.0878	2.4705	3.0637	2.5199	2.1525
H8	5.4426	4.4101	3.5654	3.2046	2.4816	2.1032	1.7284		1.0878	2.4705	2.5199	3.0637	2.1525
C9	4.9265	3.8399	2.8122	2.5234	2.1924	1.5023	1.0878	1.0878		2.1527	2.1728	2.1728	1.5245
H10	6.6141	5.4832	3.7499	4.0452	4.3314	3.4869	2.4705	2.4705	2.1527		1.7492	1.7492	1.0837
H11	5.4404	4.3403	2.4802	2.9704	3.8633	2.8652	3.0637	2.5199	2.1728	1.7492		1.7567	1.0846
H12	5.4404	4.3403	2.4802	2.9704	3.8633	2.8652	2.5199	3.0637	2.1728	1.7492	1.7567		1.0846
C13	5.5482	4.4176	2.6756	2.9790	3.5281	2.5713	2.1525	2.1525	1.5245	1.0837	1.0846	1.0846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.286	C2	C4	H3	115.568
C2	C4	C6	121.679	H3	C4	C6	122.753
C4	C6	H5	118.191	C4	C6	C9	126.423
H5	C6	C9	115.386	C6	C9	H7	107.509
C6	C9	H8	107.509	C6	C9	C13	116.314
H7	C9	H8	105.214	H7	C9	C13	109.846
H8	C9	C13	109.846	C9	C13	H10	110.097
C9	C13	H11	111.656	C9	C13	H12	111.656
H10	C13	H11	107.550	H10	C13	H12	107.550
H11	C13	H12	108.153

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	N	-0.342	-0.534	-0.513
2	C	0.164	0.492	0.479
3	H	0.263	0.185	0.227
4	C	-0.247	-0.331	-0.404
5	H	0.242	0.122	0.135
6	C	-0.136	-0.094	-0.069
7	H	0.230	-0.024	0.007
8	H	0.230	-0.024	0.007
9	C	-0.409	0.254	0.170
10	H	0.226	0.041	0.061
11	H	0.221	0.037	0.059
12	H	0.221	0.037	0.059
13	C	-0.661	-0.160	-0.218

	x	y	z	Total
	2.286	-4.537	0.000	5.081
CHELPG
AIM
ESP	2.306	-4.492	0.000	5.049

	x	y	z
x	7.765	-1.425	0.000
y	-1.425	11.837	0.000
z	0.000	0.000	5.408

<r²>	226.508
(<r²>)^1/2	15.050

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

using model chemistry: HF/6-311G*

States and conformations

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