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	hartrees
Energy at 0K	-195.220137
Energy at 298.15K	-195.230585
HF Energy	-195.220137
Nuclear repulsion energy	171.384430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	2987	27.87
2	A'	3261	2956	31.39
3	A'	3225	2923	20.85
4	A'	3219	2917	54.79
5	A'	3162	2866	26.20
6	A'	3151	2856	49.06
7	A'	3139	2845	45.42
8	A'	1877	1702	0.08
9	A'	1624	1472	3.01
10	A'	1610	1459	9.64
11	A'	1602	1452	1.26
12	A'	1545	1400	5.54
13	A'	1536	1392	0.84
14	A'	1501	1360	10.98
15	A'	1448	1312	0.90
16	A'	1434	1300	0.43
17	A'	1232	1116	1.03
18	A'	1145	1038	3.50
19	A'	1118	1013	2.38
20	A'	1010	915	5.26
21	A'	905	820	0.05
22	A'	620	562	0.19
23	A'	390	353	0.29
24	A'	218	198	0.34
25	A"	3222	2920	53.21
26	A"	3191	2892	34.57
27	A"	3153	2858	23.40
28	A"	1615	1464	6.30
29	A"	1598	1448	5.82
30	A"	1400	1269	0.70
31	A"	1210	1097	2.86
32	A"	1174	1064	4.96
33	A"	1107	1003	35.57
34	A"	910	825	1.10
35	A"	781	708	0.40
36	A"	320	290	1.83
37	A"	240	218	0.35
38	A"	218	198	2.49
39	A"	135	123	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.769	-1.204	0.000
C2	-0.987	-0.152	0.000
H3	-0.256	1.761	0.000
C4	0.000	0.714	0.000
H5	-2.945	-0.190	0.872
H6	-2.945	-0.190	-0.872
H7	-2.580	1.288	0.000
C8	-2.441	0.215	0.000
H9	1.918	0.917	-0.863
H10	1.918	0.917	0.863
C11	1.478	0.424	0.000
H12	2.971	-1.129	0.000
H13	1.521	-1.559	0.876
H14	1.521	-1.559	-0.876
C15	1.892	-1.042	0.000

	H1	C2	H3	C4	H5	H6	H7	C8	H9	H10	C11	H12	H13	H14	C15
H1		1.0740	3.0086	2.0662	2.5545	2.5545	3.0809	2.1935	3.5302	3.5302	2.7740	3.7402	2.4768	2.4768	2.6649
C2	1.0740		2.0482	1.3136	2.1432	2.1432	2.1475	1.4995	3.2141	3.2141	2.5315	4.0768	3.0062	3.0062	3.0133
H3	3.0086	2.0482		1.0774	3.4343	3.4343	2.3715	2.6765	2.4864	2.4864	2.1891	4.3312	3.8660	3.8660	3.5310
C4	2.0662	1.3136	1.0774		3.2013	3.2013	2.6429	2.4915	2.1131	2.1131	1.5060	3.4960	2.8721	2.8721	2.5813
H5	2.5545	2.1432	3.4343	3.2013		1.7432	1.7541	1.0850	5.2804	4.9875	4.5493	6.0530	4.6709	4.9873	4.9878
H6	2.5545	2.1432	3.4343	3.2013	1.7432		1.7541	1.0850	4.9875	5.2804	4.5493	6.0530	4.9873	4.6709	4.9878
H7	3.0809	2.1475	2.3715	2.6429	1.7541	1.7541		1.0821	4.5950	4.5950	4.1486	6.0541	5.0686	5.0686	5.0423
C8	2.1935	1.4995	2.6765	2.4915	1.0850	1.0850	1.0821		4.4990	4.4990	3.9243	5.5763	4.4285	4.4285	4.5114
H9	3.5302	3.2141	2.4864	2.1131	5.2804	4.9875	4.5950	4.4990		1.7253	1.0871	2.4572	3.0522	2.5083	2.1413
H10	3.5302	3.2141	2.4864	2.1131	4.9875	5.2804	4.5950	4.4990	1.7253		1.0871	2.4572	2.5083	3.0522	2.1413
C11	2.7740	2.5315	2.1891	1.5060	4.5493	4.5493	4.1486	3.9243	1.0871	1.0871		2.1539	2.1686	2.1686	1.5234
H12	3.7402	4.0768	4.3312	3.4960	6.0530	6.0530	6.0541	5.5763	2.4572	2.4572	2.1539		1.7484	1.7484	1.0829
H13	2.4768	3.0062	3.8660	2.8721	4.6709	4.9873	5.0686	4.4285	3.0522	2.5083	2.1686	1.7484		1.7527	1.0830
H14	2.4768	3.0062	3.8660	2.8721	4.9873	4.6709	5.0686	4.4285	2.5083	3.0522	2.1686	1.7484	1.7527		1.0830
C15	2.6649	3.0133	3.5310	2.5813	4.9878	4.9878	5.0423	4.5114	2.1413	2.1413	1.5234	1.0829	1.0830	1.0830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.516	H1	C2	C8	115.947
C2	C4	H3	117.538	C2	C4	C11	127.615
C2	C8	H5	111.024	C2	C8	H6	111.024
C2	C8	H7	111.557	H3	C4	C11	114.847
C4	C2	C8	124.537	C4	C11	H9	108.067
C4	C11	H10	108.067	C4	C11	C15	116.874
H5	C8	H6	106.889	H5	C8	H7	108.081
H6	C8	H7	108.081	H9	C11	H10	105.040
H9	C11	C15	109.075	H10	C11	C15	109.075
C11	C15	H12	110.325	C11	C15	H13	111.493
C11	C15	H14	111.493	H12	C15	H13	107.662
H12	C15	H14	107.662	H13	C15	H14	108.039

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)

using model chemistry: HF/Def2TZVPP

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	0.041
2	C	-0.054
3	H	0.043
4	C	-0.144
5	H	0.058
6	H	0.058
7	H	0.056
8	C	-0.139
9	H	0.036
10	H	0.036
11	C	0.027
12	H	0.064
13	H	0.053
14	H	0.053
15	C	-0.188

	x	y	z	Total
	0.091	0.017	0.000	0.092
CHELPG
AIM
ESP

	x	y	z
x	11.031	0.634	0.000
y	0.634	8.567	0.000
z	0.000	0.000	6.956

<r²>	171.767
(<r²>)^1/2	13.106

All results from a given calculation for C5H10 (2-Pentene, (E)-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀ (2-Pentene, (E)-)