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	hartrees
Energy at 0K	-248.098008
Energy at 298.15K	-248.104563
Nuclear repulsion energy	195.402887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3022	12.43
2	A	3058	3008	19.19
3	A	3037	2988	4.41
4	A	3019	2970	8.18
5	A	2999	2950	0.79
6	A	2960	2912	15.14
7	A	2950	2902	3.44
8	A	2325	2287	12.86
9	A	1733	1705	2.86
10	A	1435	1412	19.08
11	A	1422	1398	14.03
12	A	1391	1369	18.71
13	A	1362	1340	12.25
14	A	1309	1287	0.98
15	A	1283	1262	0.98
16	A	1253	1232	0.70
17	A	1188	1169	0.48
18	A	1118	1100	0.30
19	A	1091	1074	7.02
20	A	1023	1007	0.13
21	A	957	942	1.55
22	A	950	935	46.68
23	A	922	907	16.77
24	A	880	865	0.10
25	A	745	733	0.70
26	A	564	555	0.61
27	A	452	444	0.49
28	A	382	376	0.20
29	A	290	285	1.39
30	A	260	256	5.88
31	A	210	206	1.66
32	A	134	132	3.72
33	A	68	67	2.02

Atom	x (Å)	y (Å)	z (Å)
H1	3.595	0.270	0.093
H2	3.065	-1.137	-0.829
H3	2.711	-1.042	0.915
C4	2.769	-0.454	-0.014
H5	1.461	0.831	-1.233
C6	1.493	0.221	-0.318
H7	0.392	-0.469	1.337
C8	0.395	0.143	0.425
C9	-0.878	0.848	0.097
N10	-2.867	-0.806	-0.165
C11	-1.988	-0.061	-0.054
H12	-0.763	1.433	-0.833
H13	-1.140	1.576	0.889

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7639	1.7833	1.1037	2.5749	2.1429	3.5144	3.2198	4.5101	6.5561	5.5954	4.6052	4.9761
H2	1.7639		1.7825	1.1037	2.5712	2.1399	3.5049	3.2162	4.5108	5.9785	5.2249	4.6114	5.2916
H3	1.7833	1.7825		1.1009	3.1123	2.1442	2.4251	2.6472	4.1375	5.6861	4.8973	4.6101	4.6568
C4	1.1037	1.1037	1.1009		2.2027	1.4759	2.7342	2.4876	3.8744	5.6493	4.7743	4.0884	4.4971
H5	2.5749	2.5712	3.1123	2.2027		1.1010	3.0720	2.0877	2.6904	4.7483	3.7525	2.3386	3.4386
C6	2.1429	2.1399	2.1442	1.4759	1.1010		2.1032	1.3274	2.4867	4.4813	3.5023	2.6125	3.1975
H7	3.5144	3.5049	2.4251	2.7342	3.0720	2.1032		1.0985	2.2103	3.6046	2.7876	3.1087	2.5947
C8	3.2198	3.2162	2.6472	2.4876	2.0877	1.3274	1.0985		1.4913	3.4482	2.4398	2.1421	2.1506
C9	4.5101	4.5108	4.1375	3.8744	2.6904	2.4867	2.2103	1.4913		2.6004	1.4435	1.1050	1.1073
N10	6.5561	5.9785	5.6861	5.6493	4.7483	4.4813	3.6046	3.4482	2.6004		1.1570	3.1440	3.1256
C11	5.5954	5.2249	4.8973	4.7743	3.7525	3.5023	2.7876	2.4398	1.4435	1.1570		2.0834	2.0716
H12	4.6052	4.6114	4.6101	4.0884	2.3386	2.6125	3.1087	2.1421	1.1050	3.1440	2.0834		1.7689
H13	4.9761	5.2916	4.6568	4.4971	3.4386	3.1975	2.5947	2.1506	1.1073	3.1256	2.0716	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.081	H1	C4	H3	107.973
H1	C4	C6	111.526	H2	C4	H3	107.907
H2	C4	C6	111.282	H3	C4	C6	111.811
C4	C6	H5	116.724	C4	C6	C8	125.007
H5	C6	C8	118.269	C6	C8	H7	119.925
C6	C8	C9	123.720	H7	C8	C9	116.355
C8	C9	C11	112.461	C8	C9	H12	110.304
C8	C9	H13	110.836	C9	C11	N10	178.883
C11	C9	H12	108.944	C11	C9	H13	107.885
H12	C9	H13	106.178

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

using model chemistry: LSDA/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	0.258
2	H	0.261
3	H	0.253
4	C	-0.761
5	H	0.219
6	C	-0.181
7	H	0.236
8	C	-0.173
9	C	-0.612
10	N	-0.219
11	C	0.126
12	H	0.292
13	H	0.300

	x	y	z	Total
	3.666	2.247	0.295	4.310
CHELPG
AIM
ESP

	x	y	z
x	12.562	0.386	-0.775
y	0.386	7.313	-0.380
z	-0.775	-0.380	6.991

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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