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	hartrees
Energy at 0K	-249.362467
Energy at 298.15K	-249.368991
Nuclear repulsion energy	192.722584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3062	18.02
2	A	3051	3034	28.62
3	A	3031	3015	3.91
4	A	2991	2974	18.01
5	A	2990	2974	4.14
6	A	2949	2932	25.89
7	A	2937	2921	9.68
8	A	2260	2247	6.92
9	A	1679	1670	1.97
10	A	1453	1445	7.44
11	A	1443	1435	4.80
12	A	1417	1409	6.29
13	A	1375	1367	1.21
14	A	1316	1309	2.28
15	A	1302	1294	0.69
16	A	1262	1255	10.83
17	A	1190	1183	0.14
18	A	1099	1093	0.56
19	A	1038	1033	1.52
20	A	1035	1029	3.27
21	A	982	976	20.34
22	A	930	925	9.33
23	A	905	901	2.09
24	A	871	866	0.93
25	A	748	744	0.55
26	A	553	550	0.51
27	A	438	436	0.50
28	A	378	376	0.76
29	A	286	284	1.01
30	A	256	255	4.05
31	A	208	207	0.98
32	A	134	133	3.53
33	A	71	71	2.01

Atom	x (Å)	y (Å)	z (Å)
H1	3.642	0.274	0.090
H2	3.117	-1.143	-0.828
H3	2.769	-1.044	0.920
C4	2.824	-0.461	-0.011
H5	1.496	0.823	-1.240
C6	1.516	0.221	-0.323
H7	0.397	-0.454	1.342
C8	0.408	0.146	0.426
C9	-0.894	0.862	0.095
N10	-2.920	-0.813	-0.163
C11	-2.028	-0.067	-0.054
H12	-0.787	1.443	-0.836
H13	-1.155	1.584	0.891

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7681	1.7856	1.1041	2.5838	2.1659	3.5534	3.2542	4.5736	6.6562	5.6821	4.6738	5.0369
H2	1.7681		1.7852	1.1040	2.5818	2.1633	3.5470	3.2523	4.5783	6.0828	5.3134	4.6837	5.3522
H3	1.7856	1.7852		1.1002	3.1260	2.1711	2.4802	2.6900	4.2107	5.7958	4.9916	4.6819	4.7230
C4	1.1041	1.1040	1.1002		2.2186	1.5074	2.7786	2.5296	3.9476	5.7569	4.8684	4.1653	4.5639
H5	2.5838	2.5818	3.1260	2.2186		1.0972	3.0823	2.1017	2.7369	4.8305	3.8228	2.3999	3.4849
C6	2.1659	2.1633	2.1711	1.5074	1.0972		2.1161	1.3399	2.5285	4.5581	3.5663	2.6581	3.2353
H7	3.5534	3.5470	2.4802	2.7786	3.0823	2.1161		1.0946	2.2256	3.6600	2.8248	3.1220	2.6014
C8	3.2542	3.2523	2.6900	2.5296	2.1017	1.3399	1.0946		1.5220	3.5131	2.4919	2.1692	2.1739
C9	4.5736	4.5783	4.2107	3.9476	2.7369	2.5285	2.2256	1.5220		2.6418	1.4738	1.1027	1.1061
N10	6.6562	6.0828	5.7958	5.7569	4.8305	4.5581	3.6600	3.5131	2.6418		1.1681	3.1770	3.1580
C11	5.6821	5.3134	4.9916	4.8684	3.8228	3.5663	2.8248	2.4919	1.4738	1.1681		2.1052	2.0930
H12	4.6738	4.6837	4.6819	4.1653	2.3999	2.6581	3.1220	2.1692	1.1027	3.1770	2.1052		1.7715
H13	5.0369	5.3522	4.7230	4.5639	3.4849	3.2353	2.6014	2.1739	1.1061	3.1580	2.0930	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.400	H1	C4	H3	108.207
H1	C4	C6	111.131	H2	C4	H3	108.173
H2	C4	C6	110.930	H3	C4	C6	111.789
C4	C6	H5	115.929	C4	C6	C8	125.244
H5	C6	C8	118.827	C6	C8	H7	120.398
C6	C8	C9	124.016	H7	C8	C9	115.586
C8	C9	C11	112.564	C8	C9	H12	110.456
C8	C9	H13	110.628	C9	C11	N10	179.245
C11	C9	H12	108.732	C11	C9	H13	107.592
H12	C9	H13	106.647

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.118
2	H	0.121
3	H	0.112
4	C	-0.394
5	H	0.067
6	C	0.009
7	H	0.081
8	C	0.007
9	C	-0.358
10	N	-0.323
11	C	0.285
12	H	0.134
13	H	0.140

	x	y	z	Total
	3.543	2.144	0.293	4.152
CHELPG
AIM
ESP

	x	y	z
x	12.508	0.358	-0.744
y	0.358	7.127	-0.357
z	-0.744	-0.357	6.870

<r²>	238.195
(<r²>)^1/2	15.434

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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