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	hartrees
Energy at 0K	-249.416996
Energy at 298.15K	-249.423644
Nuclear repulsion energy	194.517491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3040	19.16
2	A	3134	3017	33.12
3	A	3116	3000	2.44
4	A	3090	2975	2.74
5	A	3085	2970	19.69
6	A	3038	2925	8.47
7	A	3032	2919	26.35
8	A	2367	2279	10.53
9	A	1754	1689	2.05
10	A	1503	1447	14.43
11	A	1492	1436	10.36
12	A	1467	1412	12.34
13	A	1424	1371	4.03
14	A	1364	1313	1.34
15	A	1340	1290	0.49
16	A	1309	1260	4.17
17	A	1237	1191	0.10
18	A	1142	1100	0.63
19	A	1087	1047	4.21
20	A	1071	1031	0.36
21	A	1000	962	43.47
22	A	958	922	12.46
23	A	949	913	2.63
24	A	904	870	0.83
25	A	769	741	0.65
26	A	575	553	0.66
27	A	454	437	0.51
28	A	385	370	0.42
29	A	295	284	1.45
30	A	265	255	5.47
31	A	205	197	1.09
32	A	136	131	3.80
33	A	70	68	2.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.610	0.273	0.085
H2	3.085	-1.139	-0.818
H3	2.745	-1.031	0.916
C4	2.797	-0.456	-0.011
H5	1.476	0.815	-1.235
C6	1.502	0.220	-0.321
H7	0.399	-0.450	1.335
C8	0.403	0.146	0.424
C9	-0.885	0.854	0.095
N10	-2.890	-0.805	-0.162
C11	-2.009	-0.068	-0.053
H12	-0.785	1.430	-0.830
H13	-1.146	1.570	0.884

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7566	1.7712	1.0957	2.5671	2.1472	3.5202	3.2268	4.5324	6.5926	5.6310	4.6354	4.9935
H2	1.7566		1.7706	1.0956	2.5655	2.1448	3.5107	3.2226	4.5352	6.0196	5.2613	4.6449	5.3044
H3	1.7712	1.7706		1.0924	3.1058	2.1542	2.4527	2.6666	4.1722	5.7413	4.9468	4.6439	4.6802
C4	1.0957	1.0956	1.0924		2.2043	1.4935	2.7502	2.5066	3.9100	5.6994	4.8222	4.1301	4.5226
H5	2.5671	2.5655	3.1058	2.2043		1.0912	3.0606	2.0861	2.7102	4.7786	3.7846	2.3774	3.4548
C6	2.1472	2.1448	2.1542	1.4935	1.0912		2.0995	1.3295	2.5047	4.5122	3.5330	2.6367	3.2071
H7	3.5202	3.5107	2.4527	2.7502	3.0606	2.0995		1.0888	2.2114	3.6310	2.8064	3.1029	2.5828
C8	3.2268	3.2226	2.6666	2.5066	2.0861	1.3295	1.0888		1.5068	3.4769	2.4685	2.1529	2.1540
C9	4.5324	4.5352	4.1722	3.9100	2.7102	2.5047	2.2114	1.5068		2.6144	1.4613	1.0945	1.0975
N10	6.5926	6.0196	5.7413	5.6994	4.7786	4.5122	3.6310	3.4769	2.6144		1.1532	3.1427	3.1267
C11	5.6310	5.2613	4.9468	4.8222	3.7846	3.5330	2.8064	2.4685	1.4613	1.1532		2.0855	2.0757
H12	4.6354	4.6449	4.6439	4.1301	2.3774	2.6367	3.1029	2.1529	1.0945	3.1427	2.0855		1.7580
H13	4.9935	5.3044	4.6802	4.5226	3.4548	3.2071	2.5828	2.1540	1.0975	3.1267	2.0757	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.563	H1	C4	H3	108.084
H1	C4	C6	111.124	H2	C4	H3	108.032
H2	C4	C6	110.933	H3	C4	C6	111.889
C4	C6	H5	116.175	C4	C6	C8	125.119
H5	C6	C8	118.706	C6	C8	H7	120.168
C6	C8	C9	123.907	H7	C8	C9	115.925
C8	C9	C11	112.533	C8	C9	H12	110.706
C8	C9	H13	110.623	C9	C11	N10	179.285
C11	C9	H12	108.519	C11	C9	H13	107.583
H12	C9	H13	106.648

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

using model chemistry: B3PW91/6-311G*

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
1	H	0.235
2	H	0.238
3	H	0.232
4	C	-0.684
5	H	0.204
6	C	-0.172
7	H	0.220
8	C	-0.176
9	C	-0.534
10	N	-0.277
11	C	0.164
12	H	0.272
13	H	0.278

	x	y	z	Total
	3.637	2.255	0.288	4.289
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	234.305
(<r²>)^1/2	15.307

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

using model chemistry: B3PW91/6-311G*

States and conformations

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