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	hartrees
Energy at 0K	-248.051830
Energy at 298.15K	-248.058374
Nuclear repulsion energy	195.199359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3046	8.22
2	A	3078	3028	14.89
3	A	3058	3009	4.03
4	A	3035	2986	5.07
5	A	3010	2962	0.51
6	A	2970	2922	12.01
7	A	2955	2908	2.78
8	A	2323	2286	13.27
9	A	1735	1708	2.96
10	A	1413	1390	13.23
11	A	1400	1377	8.85
12	A	1367	1345	13.29
13	A	1340	1319	6.73
14	A	1291	1270	1.08
15	A	1269	1249	0.75
16	A	1230	1211	2.01
17	A	1167	1149	0.46
18	A	1108	1090	0.73
19	A	1088	1071	7.35
20	A	1016	1000	0.10
21	A	965	949	24.91
22	A	953	938	3.33
23	A	911	896	16.05
24	A	876	862	0.07
25	A	748	736	0.75
26	A	554	545	0.30
27	A	448	441	0.62
28	A	386	379	0.54
29	A	286	282	1.18
30	A	256	252	4.77
31	A	217	213	1.60
32	A	133	130	3.80
33	A	71	69	2.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.598	0.267	0.111
H2	3.074	-1.119	-0.846
H3	2.704	-1.063	0.900
C4	2.772	-0.456	-0.017
H5	1.469	0.857	-1.214
C6	1.496	0.226	-0.313
H7	0.385	-0.497	1.322
C8	0.394	0.134	0.423
C9	-0.875	0.848	0.102
N10	-2.875	-0.802	-0.170
C11	-1.990	-0.058	-0.055
H12	-0.756	1.438	-0.825
H13	-1.137	1.571	0.899

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7645	1.7865	1.1046	2.5760	2.1439	3.5175	3.2212	4.5101	6.5660	5.5995	4.6044	4.9742
H2	1.7645		1.7860	1.1046	2.5727	2.1409	3.5101	3.2192	4.5127	5.9953	5.2341	4.6055	5.2938
H3	1.7865	1.7860		1.1017	3.1118	2.1430	2.4243	2.6446	4.1349	5.6862	4.8944	4.6049	4.6581
C4	1.1046	1.1046	1.1017		2.2038	1.4766	2.7373	2.4890	3.8749	5.6595	4.7789	4.0852	4.4981
H5	2.5760	2.5727	3.1118	2.2038		1.1003	3.0727	2.0881	2.6882	4.7655	3.7611	2.3321	3.4309
C6	2.1439	2.1409	2.1430	1.4766	1.1003		2.1054	1.3290	2.4865	4.4927	3.5076	2.6086	3.1966
H7	3.5175	3.5101	2.4243	2.7373	3.0727	2.1054		1.0977	2.2099	3.5975	2.7799	3.1076	2.6026
C8	3.2212	3.2192	2.6446	2.4890	2.0881	1.3290	1.0977		1.4915	3.4516	2.4394	2.1412	2.1541
C9	4.5101	4.5127	4.1349	3.8749	2.6882	2.4865	2.2099	1.4915		2.6069	1.4454	1.1059	1.1083
N10	6.5660	5.9953	5.6862	5.6595	4.7655	4.4927	3.5975	3.4516	2.6069		1.1616	3.1526	3.1299
C11	5.5995	5.2341	4.8944	4.7789	3.7611	3.5076	2.7799	2.4394	1.4454	1.1616		2.0872	2.0723
H12	4.6044	4.6055	4.6049	4.0852	2.3321	2.6086	3.1076	2.1412	1.1059	3.1526	2.0872		1.7717
H13	4.9742	5.2938	4.6581	4.4981	3.4309	3.1966	2.6026	2.1541	1.1083	3.1299	2.0723	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.010	H1	C4	H3	108.135
H1	C4	C6	111.499	H2	C4	H3	108.087
H2	C4	C6	111.254	H3	C4	C6	111.614
C4	C6	H5	116.814	C4	C6	C8	124.951
H5	C6	C8	118.235	C6	C8	H7	120.069
C6	C8	C9	123.570	H7	C8	C9	116.361
C8	C9	C11	112.312	C8	C9	H12	110.168
C8	C9	H13	111.045	C9	C11	N10	178.885
C11	C9	H12	109.064	C11	C9	H13	107.749
H12	C9	H13	106.287

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

using model chemistry: LSDA/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	0.169
2	H	0.173
3	H	0.159
4	C	-0.544
5	H	0.115
6	C	-0.040
7	H	0.132
8	C	-0.037
9	C	-0.472
10	N	-0.285
11	C	0.250
12	H	0.185
13	H	0.195

	x	y	z	Total
	3.649	2.194	0.319	4.270
CHELPG
AIM
ESP

	x	y	z
x	12.420	0.345	-0.726
y	0.345	7.180	-0.379
z	-0.726	-0.379	6.845

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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