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	hartrees
Energy at 0K	-42.249260
Energy at 298.15K	-42.255782
Nuclear repulsion energy	101.791155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3054	12.16
2	A	3173	3037	39.04
3	A	3157	3022	4.15
4	A	3149	3014	3.61
5	A	3135	3000	25.01
6	A	3084	2952	9.71
7	A	3067	2936	26.14
8	A	2367	2265	18.41
9	A	1763	1687	1.80
10	A	1483	1420	13.70
11	A	1474	1410	11.65
12	A	1453	1390	11.77
13	A	1411	1350	3.70
14	A	1343	1285	0.66
15	A	1320	1263	0.56
16	A	1280	1226	5.63
17	A	1209	1157	0.08
18	A	1132	1084	0.73
19	A	1096	1049	5.03
20	A	1057	1012	3.81
21	A	1013	970	60.22
22	A	946	905	4.68
23	A	935	895	10.75
24	A	894	856	0.45
25	A	774	741	0.90
26	A	553	530	1.37
27	A	441	422	0.31
28	A	366	350	0.09
29	A	286	274	1.27
30	A	258	247	5.50
31	A	202	194	1.36
32	A	133	127	3.41
33	A	68	65	2.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.648	0.257	0.106
H2	3.115	-1.151	-0.830
H3	2.748	-1.057	0.916
C4	2.826	-0.470	-0.011
H5	1.499	0.844	-1.242
C6	1.525	0.231	-0.332
H7	0.401	-0.471	1.339
C8	0.405	0.145	0.434
C9	-0.888	0.873	0.099
N10	-2.928	-0.820	-0.167
C11	-2.030	-0.065	-0.055
H12	-0.781	1.445	-0.834
H13	-1.159	1.585	0.897

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7734	1.7872	1.1037	2.6031	2.1678	3.5488	3.2616	4.5771	6.6691	5.6894	4.6811	5.0494
H2	1.7734		1.7867	1.1037	2.6003	2.1652	3.5401	3.2594	4.5805	6.0880	5.3151	4.6820	5.3607
H3	1.7872	1.7867		1.1001	3.1351	2.1707	2.4555	2.6771	4.1963	5.7830	4.9755	4.6668	4.7165
C4	1.1037	1.1037	1.1001		2.2365	1.5127	2.7757	2.5377	3.9507	5.7668	4.8733	4.1665	4.5750
H5	2.6031	2.6003	3.1351	2.2365		1.0976	3.0982	2.1204	2.7380	4.8505	3.8330	2.3934	3.4915
C6	2.1678	2.1652	2.1707	1.5127	1.0976		2.1327	1.3596	2.5332	4.5782	3.5779	2.6541	3.2474
H7	3.5488	3.5401	2.4555	2.7757	3.0982	2.1327		1.0951	2.2375	3.6706	2.8320	3.1300	2.6190
C8	3.2616	3.2594	2.6771	2.5377	2.1204	1.3596	1.0951		1.5207	3.5215	2.4924	2.1695	2.1756
C9	4.5771	4.5805	4.1963	3.9507	2.7380	2.5332	2.2375	1.5207		2.6647	1.4861	1.1002	1.1032
N10	6.6691	6.0880	5.7830	5.7668	4.8505	4.5782	3.6706	3.5215	2.6647		1.1787	3.1916	3.1694
C11	5.6894	5.3151	4.9755	4.8733	3.8330	3.5779	2.8320	2.4924	1.4861	1.1787		2.1089	2.0944
H12	4.6811	4.6820	4.6668	4.1665	2.3934	2.6541	3.1300	2.1695	1.1002	3.1916	2.1089		1.7776
H13	5.0494	5.3607	4.7165	4.5750	3.4915	3.2474	2.6190	2.1756	1.1032	3.1694	2.0944	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.907	H1	C4	H3	108.380
H1	C4	C6	110.937	H2	C4	H3	108.338
H2	C4	C6	110.734	H3	C4	C6	111.389
C4	C6	H5	117.035	C4	C6	C8	124.053
H5	C6	C8	118.912	C6	C8	H7	120.268
C6	C8	C9	123.067	H7	C8	C9	116.665
C8	C9	C11	111.973	C8	C9	H12	110.719
C8	C9	H13	111.024	C9	C11	N10	179.146
C11	C9	H12	108.332	C11	C9	H13	107.040
H12	C9	H13	107.564

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

using model chemistry: B1B95/CEP-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	0.148
2	H	0.151
3	H	0.179
4	C	-0.493
5	H	0.292
6	C	-0.239
7	H	0.312
8	C	-0.247
9	C	-0.215
10	N	0.388
11	C	-0.623
12	H	0.185
13	H	0.163

	x	y	z	Total
	3.706	2.290	0.292	4.366
CHELPG
AIM
ESP

	x	y	z
x	11.990	0.490	-0.798
y	0.490	6.830	-0.196
z	-0.798	-0.196	6.404

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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