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	hartrees
Energy at 0K	-249.493898
Energy at 298.15K	-249.500481
HF Energy	-249.493898
Nuclear repulsion energy	193.506175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3052	16.54
2	A	3142	3024	33.58
3	A	3122	3005	5.20
4	A	3093	2977	2.74
5	A	3088	2972	17.99
6	A	3037	2923	7.89
7	A	3033	2919	29.89
8	A	2328	2241	12.22
9	A	1734	1669	1.82
10	A	1508	1452	11.84
11	A	1498	1442	7.49
12	A	1472	1417	8.84
13	A	1427	1374	2.24
14	A	1357	1306	2.15
15	A	1337	1287	0.44
16	A	1300	1252	8.40
17	A	1225	1179	0.12
18	A	1135	1093	0.61
19	A	1073	1033	5.05
20	A	1069	1028	1.65
21	A	1001	964	43.70
22	A	952	917	9.82
23	A	932	897	3.20
24	A	896	863	1.22
25	A	763	735	0.62
26	A	559	538	1.37
27	A	445	428	0.30
28	A	371	357	0.32
29	A	286	275	1.36
30	A	260	250	5.14
31	A	206	198	1.22
32	A	134	129	3.86
33	A	71	68	2.27

Atom	x (Å)	y (Å)	z (Å)
H1	3.623	0.270	0.089
H2	3.096	-1.146	-0.818
H3	2.750	-1.035	0.920
C4	2.813	-0.462	-0.010
H5	1.492	0.813	-1.241
C6	1.511	0.221	-0.324
H7	0.396	-0.443	1.341
C8	0.405	0.149	0.427
C9	-0.888	0.864	0.093
N10	-2.906	-0.814	-0.161
C11	-2.020	-0.067	-0.054
H12	-0.787	1.431	-0.838
H13	-1.153	1.577	0.885

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7628	1.7762	1.0964	2.5709	2.1530	3.5342	3.2384	4.5505	6.6229	5.6554	4.6541	5.0157
H2	1.7628		1.7756	1.0963	2.5672	2.1506	3.5282	3.2356	4.5549	6.0467	5.2844	4.6607	5.3266
H3	1.7762	1.7756		1.0936	3.1095	2.1590	2.4638	2.6730	4.1869	5.7624	4.9642	4.6568	4.6970
C4	1.0964	1.0963	1.0936		2.2110	1.5036	2.7690	2.5225	3.9331	5.7314	4.8496	4.1512	4.5486
H5	2.5709	2.5672	3.1095	2.2110		1.0916	3.0738	2.0988	2.7290	4.8113	3.8101	2.3954	3.4785
C6	2.1530	2.1506	2.1590	1.5036	1.0916		2.1116	1.3391	2.5188	4.5391	3.5532	2.6476	3.2248
H7	3.5342	3.5282	2.4638	2.7690	3.0738	2.1116		1.0893	2.2174	3.6461	2.8155	3.1086	2.5865
C8	3.2384	3.2356	2.6730	2.5225	2.0988	1.3391	1.0893		1.5152	3.4971	2.4817	2.1601	2.1628
C9	4.5505	4.5549	4.1869	3.9331	2.7290	2.5188	2.2174	1.5152		2.6362	1.4733	1.0949	1.0974
N10	6.6229	6.0467	5.7624	5.7314	4.8113	4.5391	3.6461	3.4971	2.6362		1.1630	3.1601	3.1428
C11	5.6554	5.2844	4.9642	4.8496	3.8101	3.5532	2.8155	2.4817	1.4733	1.1630		2.0928	2.0820
H12	4.6541	4.6607	4.6568	4.1512	2.3954	2.6476	3.1086	2.1601	1.0949	3.1601	2.0928		1.7672
H13	5.0157	5.3266	4.6970	4.5486	3.4785	3.2248	2.5865	2.1628	1.0974	3.1428	2.0820	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.006	H1	C4	H3	108.387
H1	C4	C6	110.826	H2	C4	H3	108.346
H2	C4	C6	110.643	H3	C4	C6	111.479
C4	C6	H5	115.943	C4	C6	C8	124.984
H5	C6	C8	119.073	C6	C8	H7	120.464
C6	C8	C9	123.772	H7	C8	C9	115.763
C8	C9	C11	112.275	C8	C9	H12	110.678
C8	C9	H13	110.738	C9	C11	N10	179.162
C11	C9	H12	108.257	C11	C9	H13	107.267
H12	C9	H13	107.433

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

using model chemistry: TPSSh/6-31+G**

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	0.168
2	H	0.171
3	H	0.163
4	C	-0.751
5	H	0.142
6	C	0.133
7	H	0.156
8	C	-0.093
9	C	-0.080
10	N	-0.438
11	C	0.031
12	H	0.192
13	H	0.207

	x	y	z	Total
	3.771	2.324	0.288	4.439
CHELPG
AIM
ESP

	x	y	z
x	13.044	0.657	-0.746
y	0.657	7.896	-0.141
z	-0.746	-0.141	7.480

<r²>	236.722
(<r²>)^1/2	15.386

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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