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	hartrees
Energy at 0K	-249.218073
Energy at 298.15K	-249.224584
Nuclear repulsion energy	193.751729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3058	14.52
2	A	3056	3035	26.18
3	A	3039	3018	1.39
4	A	3006	2985	12.42
5	A	3002	2981	1.72
6	A	2958	2937	21.06
7	A	2950	2930	5.35
8	A	2270	2254	9.97
9	A	1688	1677	2.19
10	A	1437	1427	12.12
11	A	1425	1415	7.54
12	A	1399	1389	10.49
13	A	1360	1351	3.30
14	A	1305	1296	2.19
15	A	1289	1281	0.86
16	A	1250	1242	4.64
17	A	1182	1174	0.18
18	A	1102	1094	0.37
19	A	1054	1047	6.48
20	A	1027	1020	0.50
21	A	965	958	35.05
22	A	923	917	8.68
23	A	919	912	4.96
24	A	873	867	0.55
25	A	745	740	0.50
26	A	551	548	0.83
27	A	440	437	0.37
28	A	365	363	0.30
29	A	283	281	1.14
30	A	256	254	4.95
31	A	204	202	1.15
32	A	132	131	3.52
33	A	69	69	2.13

Atom	x (Å)	y (Å)	z (Å)
H1	3.623	0.273	0.099
H2	3.101	-1.127	-0.838
H3	2.746	-1.052	0.907
C4	2.806	-0.457	-0.014
H5	1.485	0.840	-1.225
C6	1.511	0.225	-0.318
H7	0.396	-0.479	1.329
C8	0.404	0.137	0.425
C9	-0.886	0.853	0.099
N10	-2.907	-0.803	-0.167
C11	-2.016	-0.064	-0.054
H12	-0.778	1.437	-0.828
H13	-1.146	1.568	0.899

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7636	1.7823	1.1013	2.5770	2.1529	3.5336	3.2378	4.5452	6.6228	5.6506	4.6450	5.0056
H2	1.7636		1.7818	1.1013	2.5745	2.1505	3.5253	3.2347	4.5485	6.0534	5.2844	4.6494	5.3212
H3	1.7823	1.7818		1.0978	3.1168	2.1578	2.4554	2.6706	4.1799	5.7595	4.9577	4.6500	4.6921
C4	1.1013	1.1013	1.0978		2.2124	1.4954	2.7592	2.5135	3.9193	5.7257	4.8386	4.1349	4.5343
H5	2.5770	2.5745	3.1168	2.2124		1.0964	3.0738	2.0942	2.7159	4.8075	3.8010	2.3742	3.4592
C6	2.1529	2.1505	2.1578	1.4954	1.0964		2.1093	1.3359	2.5123	4.5382	3.5484	2.6396	3.2164
H7	3.5336	3.5253	2.4554	2.7592	3.0738	2.1093		1.0939	2.2200	3.6405	2.8114	3.1143	2.5989
C8	3.2378	3.2347	2.6706	2.5135	2.0942	1.3359	1.0939		1.5105	3.4921	2.4750	2.1576	2.1625
C9	4.5452	4.5485	4.1799	3.9193	2.7159	2.5123	2.2200	1.5105		2.6267	1.4634	1.1008	1.1039
N10	6.6228	6.0534	5.7595	5.7257	4.8075	4.5382	3.6405	3.4921	2.6267		1.1633	3.1602	3.1402
C11	5.6506	5.2844	4.9577	4.8386	3.8010	3.5484	2.8114	2.4750	1.4634	1.1633		2.0935	2.0805
H12	4.6450	4.6494	4.6500	4.1349	2.3742	2.6396	3.1143	2.1576	1.1008	3.1602	2.0935		1.7701
H13	5.0056	5.3212	4.6921	4.5343	3.4592	3.2164	2.5989	2.1625	1.1039	3.1402	2.0805	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.391	H1	C4	H3	108.279
H1	C4	C6	111.107	H2	C4	H3	108.233
H2	C4	C6	110.910	H3	C4	C6	111.715
C4	C6	H5	116.371	C4	C6	C8	125.097
H5	C6	C8	118.533	C6	C8	H7	120.154
C6	C8	C9	123.813	H7	C8	C9	116.033
C8	C9	C11	112.645	C8	C9	H12	110.447
C8	C9	H13	110.651	C9	C11	N10	179.200
C11	C9	H12	108.632	C11	C9	H13	107.436
H12	C9	H13	106.808

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

using model chemistry: PBEPBE/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	H	0.104
2	H	0.107
3	H	0.098
4	C	-0.263
5	H	0.095
6	C	-0.093
7	H	0.102
8	C	-0.112
9	C	-0.128
10	N	-0.053
11	C	-0.102
12	H	0.117
13	H	0.127

	x	y	z	Total
	3.662	2.199	0.310	4.283
CHELPG
AIM
ESP

	x	y	z
x	13.417	0.370	-0.688
y	0.370	7.963	-0.310
z	-0.688	-0.310	7.585

<r²>	236.117
(<r²>)^1/2	15.366

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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