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	hartrees
Energy at 0K	-249.476515
Energy at 298.15K	-249.483103
HF Energy	-249.476515
Nuclear repulsion energy	193.591990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3046	18.26
2	A	3147	3019	36.12
3	A	3127	3000	5.27
4	A	3093	2967	4.15
5	A	3091	2965	23.51
6	A	3039	2916	29.48
7	A	3038	2914	10.83
8	A	2341	2246	8.53
9	A	1750	1679	1.70
10	A	1531	1469	8.67
11	A	1521	1459	6.23
12	A	1494	1433	7.24
13	A	1447	1389	1.79
14	A	1371	1315	2.07
15	A	1349	1294	0.32
16	A	1315	1262	9.24
17	A	1238	1188	0.09
18	A	1145	1099	0.72
19	A	1079	1036	2.93
20	A	1077	1034	0.89
21	A	1012	971	31.23
22	A	962	923	9.93
23	A	937	899	3.71
24	A	902	865	0.92
25	A	764	733	0.66
26	A	562	540	0.78
27	A	446	428	0.46
28	A	378	363	0.58
29	A	288	276	1.22
30	A	260	249	4.44
31	A	209	200	1.05
32	A	134	129	3.69
33	A	71	68	2.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.622	0.268	0.089
H2	3.094	-1.150	-0.816
H3	2.747	-1.034	0.923
C4	2.810	-0.463	-0.009
H5	1.490	0.810	-1.244
C6	1.508	0.220	-0.325
H7	0.395	-0.438	1.343
C8	0.404	0.151	0.426
C9	-0.888	0.867	0.092
N10	-2.900	-0.818	-0.160
C11	-2.019	-0.066	-0.054
H12	-0.785	1.434	-0.840
H13	-1.152	1.583	0.882

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7637	1.7772	1.0975	2.5718	2.1546	3.5338	3.2379	4.5500	6.6170	5.6535	4.6520	5.0150
H2	1.7637		1.7767	1.0973	2.5686	2.1522	3.5286	3.2358	4.5552	6.0390	5.2821	4.6605	5.3273
H3	1.7772	1.7767		1.0945	3.1101	2.1595	2.4623	2.6718	4.1853	5.7537	4.9607	4.6548	4.6957
C4	1.0975	1.0973	1.0945		2.2107	1.5036	2.7677	2.5208	3.9313	5.7231	4.8459	4.1484	4.5471
H5	2.5718	2.5686	3.1101	2.2107		1.0918	3.0738	2.0984	2.7284	4.8067	3.8080	2.3931	3.4782
C6	2.1546	2.1522	2.1595	1.5036	1.0918		2.1108	1.3376	2.5172	4.5323	3.5499	2.6450	3.2238
H7	3.5338	3.5286	2.4623	2.7677	3.0738	2.1108		1.0895	2.2167	3.6411	2.8142	3.1079	2.5863
C8	3.2379	3.2358	2.6718	2.5208	2.0984	1.3376	1.0895		1.5148	3.4930	2.4804	2.1591	2.1632
C9	4.5500	4.5552	4.1853	3.9313	2.7284	2.5172	2.2167	1.5148		2.6365	1.4738	1.0956	1.0984
N10	6.6170	6.0390	5.7537	5.7231	4.8067	4.5323	3.6411	3.4930	2.6365		1.1628	3.1639	3.1474
C11	5.6535	5.2821	4.9607	4.8459	3.8080	3.5499	2.8142	2.4804	1.4738	1.1628		2.0957	2.0855
H12	4.6520	4.6605	4.6548	4.1484	2.3931	2.6450	3.1079	2.1591	1.0956	3.1639	2.0957		1.7671
H13	5.0150	5.3273	4.6957	4.5471	3.4782	3.2238	2.5863	2.1632	1.0984	3.1474	2.0855	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.945	H1	C4	H3	108.344
H1	C4	C6	110.891	H2	C4	H3	108.308
H2	C4	C6	110.715	H3	C4	C6	111.479
C4	C6	H5	115.910	C4	C6	C8	124.954
H5	C6	C8	119.136	C6	C8	H7	120.507
C6	C8	C9	123.773	H7	C8	C9	115.719
C8	C9	C11	112.179	C8	C9	H12	110.585
C8	C9	H13	110.742	C9	C11	N10	178.893
C11	C9	H12	108.398	C11	C9	H13	107.444
H12	C9	H13	107.308

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

using model chemistry: TPSSh/6-31G*

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	0.175
2	H	0.179
3	H	0.174
4	C	-0.525
5	H	0.153
6	C	-0.108
7	H	0.169
8	C	-0.111
9	C	-0.427
10	N	-0.487
11	C	0.375
12	H	0.215
13	H	0.218

	x	y	z	Total
	3.581	2.223	0.280	4.225
CHELPG
AIM
ESP

	x	y	z
x	11.740	0.469	-0.838
y	0.469	6.619	-0.377
z	-0.838	-0.377	6.438

<r²>	235.513
(<r²>)^1/2	15.346

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

using model chemistry: TPSSh/6-31G*

States and conformations

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