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	hartrees
Energy at 0K	-248.041747
Energy at 298.15K	-248.048266
Nuclear repulsion energy	194.399629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3052	8.78
2	A	3076	3042	12.95
3	A	3053	3019	6.21
4	A	3036	3003	4.46
5	A	3011	2978	0.42
6	A	2966	2933	13.55
7	A	2954	2922	2.93
8	A	2322	2296	12.43
9	A	1737	1718	3.23
10	A	1385	1370	15.39
11	A	1371	1356	10.55
12	A	1342	1327	14.75
13	A	1328	1314	6.54
14	A	1279	1265	0.50
15	A	1252	1238	0.50
16	A	1216	1203	2.14
17	A	1157	1144	0.46
18	A	1104	1092	1.83
19	A	1085	1073	6.85
20	A	1002	991	0.07
21	A	958	947	1.38
22	A	948	938	31.53
23	A	902	893	17.27
24	A	867	858	0.16
25	A	742	734	0.77
26	A	552	546	0.76
27	A	446	441	0.38
28	A	377	373	0.10
29	A	285	282	1.11
30	A	256	253	4.82
31	A	215	212	1.92
32	A	133	132	3.21
33	A	69	69	1.81

Atom	x (Å)	y (Å)	z (Å)
H1	3.612	0.273	0.102
H2	3.083	-1.130	-0.848
H3	2.718	-1.061	0.910
C4	2.782	-0.456	-0.017
H5	1.468	0.853	-1.228
C6	1.503	0.224	-0.316
H7	0.394	-0.493	1.337
C8	0.397	0.136	0.428
C9	-0.876	0.848	0.101
N10	-2.890	-0.803	-0.170
C11	-1.997	-0.058	-0.055
H12	-0.758	1.439	-0.834
H13	-1.143	1.576	0.903

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7753	1.7982	1.1117	2.5886	2.1507	3.5317	3.2353	4.5250	6.5960	5.6215	4.6190	4.9952
H2	1.7753		1.7975	1.1117	2.5850	2.1476	3.5231	3.2323	4.5261	6.0197	5.2520	4.6206	5.3145
H3	1.7982	1.7975		1.1088	3.1297	2.1517	2.4303	2.6561	4.1489	5.7165	4.9161	4.6230	4.6751
C4	1.1117	1.1117	1.1088		2.2148	1.4789	2.7454	2.4977	3.8851	5.6841	4.7957	4.0974	4.5143
H5	2.5886	2.5850	3.1297	2.2148		1.1082	3.0892	2.0982	2.6947	4.7801	3.7702	2.3355	3.4468
C6	2.1507	2.1476	2.1517	1.4789	1.1082		2.1158	1.3361	2.4947	4.5135	3.5214	2.6186	3.2116
H7	3.5317	3.5231	2.4303	2.7454	3.0892	2.1158		1.1057	2.2218	3.6258	2.8003	3.1257	2.6132
C8	3.2353	3.2323	2.6561	2.4977	2.0982	1.3361	1.1057		1.4940	3.4695	2.4495	2.1496	2.1605
C9	4.5250	4.5261	4.1489	3.8851	2.6947	2.4947	2.2218	1.4940		2.6178	1.4501	1.1126	1.1150
N10	6.5960	6.0197	5.7165	5.6841	4.7801	4.5135	3.6258	3.4695	2.6178		1.1677	3.1634	3.1397
C11	5.6215	5.2520	4.9161	4.7957	3.7702	3.5214	2.8003	2.4495	1.4501	1.1677		2.0936	2.0777
H12	4.6190	4.6206	4.6230	4.0974	2.3355	2.6186	3.1257	2.1496	1.1126	3.1634	2.0936		1.7843
H13	4.9952	5.3145	4.6751	4.5143	3.4468	3.2116	2.6132	2.1605	1.1150	3.1397	2.0777	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	105.970	H1	C4	H3	108.157
H1	C4	C6	111.455	H2	C4	H3	108.098
H2	C4	C6	111.203	H3	C4	C6	111.712
C4	C6	H5	117.037	C4	C6	C8	124.994
H5	C6	C8	117.969	C6	C8	H7	119.804
C6	C8	C9	123.550	H7	C8	C9	116.646
C8	C9	C11	112.602	C8	C9	H12	110.260
C8	C9	H13	110.970	C9	C11	N10	178.987
C11	C9	H12	108.851	C11	C9	H13	107.468
H12	C9	H13	106.454

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

using model chemistry: LSDA/cc-pVDZ

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	0.088
2	H	0.091
3	H	0.069
4	C	-0.126
5	H	0.026
6	C	-0.101
7	H	0.037
8	C	-0.054
9	C	-0.056
10	N	-0.076
11	C	-0.123
12	H	0.102
13	H	0.122

	x	y	z	Total
	3.559	2.121	0.296	4.153
CHELPG
AIM
ESP

	x	y	z
x	12.537	0.299	-0.784
y	0.299	7.173	-0.477
z	-0.784	-0.477	6.926

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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